Molecule SMILES: CC1CN(CC=C1)C=O
Rotational constants A, B, C (GHz): 3.18863, 1.13957, 0.90368
Dipole moment mu (Debye): 3.8744
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1315.4783
Zero-point vibrational energy (Hartree): 0.172329
Internal energy at 0 K (Hartree): -403.193187
Internal energy at 298.15 K (Hartree): -403.18455
Enthalpy at 298.15 K (Hartree): -403.183606
Free energy at 298.15 K (Hartree): -403.22674
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1954.2763790601
Atomization energy at 298.15 K (kcal/mol): -1966.6320312701
Atomization enthalpy at 298.15 K (kcal/mol): -1977.893935293
Atomization free energy at 298.15 K (kcal/mol): -1819.082702555