Molecule SMILES: CC1C2CN2C1CC=O
Rotational constants A, B, C (GHz): 3.00746, 1.05614, 0.88917
Dipole moment mu (Debye): 3.6657
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1345.7153
Zero-point vibrational energy (Hartree): 0.169803
Internal energy at 0 K (Hartree): -403.108727
Internal energy at 298.15 K (Hartree): -403.099613
Enthalpy at 298.15 K (Hartree): -403.098669
Free energy at 298.15 K (Hartree): -403.143587
Heat capacity at 298.15 K (cal/mol K): 33.33
Atomization energy at 0 K (kcal/mol): -1901.27696892
Atomization energy at 298.15 K (kcal/mol): -1913.333299337
Atomization enthalpy at 298.15 K (kcal/mol): -1924.59520336
Atomization free energy at 298.15 K (kcal/mol): -1766.9034466781