Molecule SMILES: CC1C2CN2C1C(C)=O
Rotational constants A, B, C (GHz): 2.37358, 1.61865, 1.14875
Dipole moment mu (Debye): 1.4976
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1128.5688
Zero-point vibrational energy (Hartree): 0.169308
Internal energy at 0 K (Hartree): -403.121507
Internal energy at 298.15 K (Hartree): -403.112245
Enthalpy at 298.15 K (Hartree): -403.111301
Free energy at 298.15 K (Hartree): -403.156104
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -1909.29653394
Atomization energy at 298.15 K (kcal/mol): -1921.259993025
Atomization enthalpy at 298.15 K (kcal/mol): -1932.521897048
Atomization free energy at 298.15 K (kcal/mol): -1774.7579768311