Molecule SMILES: CCN1C(C)C=CC1=O
Rotational constants A, B, C (GHz): 2.0723, 1.74249, 1.05141
Dipole moment mu (Debye): 4.0889
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1185.897
Zero-point vibrational energy (Hartree): 0.171061
Internal energy at 0 K (Hartree): -403.205893
Internal energy at 298.15 K (Hartree): -403.196707
Enthalpy at 298.15 K (Hartree): -403.195762
Free energy at 298.15 K (Hartree): -403.240144
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -1962.249508414
Atomization energy at 298.15 K (kcal/mol): -1974.2606581831
Atomization enthalpy at 298.15 K (kcal/mol): -1985.521934697
Atomization free energy at 298.15 K (kcal/mol): -1827.493833191