Molecule SMILES: COC1C2CC(=O)NC12
Rotational constants A, B, C (GHz): 2.60756, 1.47017, 1.25053
Dipole moment mu (Debye): 4.2636
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1075.2299
Zero-point vibrational energy (Hartree): 0.148463
Internal energy at 0 K (Hartree): -439.1008
Internal energy at 298.15 K (Hartree): -439.092581
Enthalpy at 298.15 K (Hartree): -439.091636
Free energy at 298.15 K (Hartree): -439.133892
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1759.9694722281
Atomization energy at 298.15 K (kcal/mol): -1770.8096902031
Atomization enthalpy at 298.15 K (kcal/mol): -1780.884974707
Atomization free energy at 298.15 K (kcal/mol): -1637.601452174