Molecule SMILES: COC1CC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.82406, 1.29249, 1.05267
Dipole moment mu (Debye): 3.8361
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1182.5825
Zero-point vibrational energy (Hartree): 0.148495
Internal energy at 0 K (Hartree): -439.122881
Internal energy at 298.15 K (Hartree): -439.114364
Enthalpy at 298.15 K (Hartree): -439.113419
Free energy at 298.15 K (Hartree): -439.156471
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1773.8254984571
Atomization energy at 298.15 K (kcal/mol): -1784.4787187501
Atomization enthalpy at 298.15 K (kcal/mol): -1794.5540032541
Atomization free energy at 298.15 K (kcal/mol): -1651.7699778851