Molecule SMILES: CCC1(C)N=COC1=O
Rotational constants A, B, C (GHz): 1.96432, 1.63197, 1.59083
Dipole moment mu (Debye): 1.7749
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1027.7473
Zero-point vibrational energy (Hartree): 0.146798
Internal energy at 0 K (Hartree): -439.145892
Internal energy at 298.15 K (Hartree): -439.137033
Enthalpy at 298.15 K (Hartree): -439.136089
Free energy at 298.15 K (Hartree): -439.1794
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1788.265108056
Atomization energy at 298.15 K (kcal/mol): -1798.703720271
Atomization enthalpy at 298.15 K (kcal/mol): -1808.7796322841
Atomization free energy at 298.15 K (kcal/mol): -1666.158131746