Molecule SMILES: CC1C2CN2C1(C)C=O
Rotational constants A, B, C (GHz): 2.24007, 1.49588, 1.35194
Dipole moment mu (Debye): 2.7652
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1095.9497
Zero-point vibrational energy (Hartree): 0.169013
Internal energy at 0 K (Hartree): -403.115192
Internal energy at 298.15 K (Hartree): -403.105996
Enthalpy at 298.15 K (Hartree): -403.105052
Free energy at 298.15 K (Hartree): -403.148915
Heat capacity at 298.15 K (cal/mol K): 34.518
Atomization energy at 0 K (kcal/mol): -1905.333814605
Atomization energy at 298.15 K (kcal/mol): -1917.3386892841
Atomization enthalpy at 298.15 K (kcal/mol): -1928.600593307
Atomization free energy at 298.15 K (kcal/mol): -1770.24681463