Molecule SMILES: CC1C2N(C)CC12C=O
Rotational constants A, B, C (GHz): 2.6108, 1.30354, 1.03428
Dipole moment mu (Debye): 3.6168
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1227.9128
Zero-point vibrational energy (Hartree): 0.169327
Internal energy at 0 K (Hartree): -403.113523
Internal energy at 298.15 K (Hartree): -403.104225
Enthalpy at 298.15 K (Hartree): -403.103281
Free energy at 298.15 K (Hartree): -403.147402
Heat capacity at 298.15 K (cal/mol K): 34.298
Atomization energy at 0 K (kcal/mol): -1904.286502084
Atomization energy at 298.15 K (kcal/mol): -1916.227370845
Atomization enthalpy at 298.15 K (kcal/mol): -1927.489274868
Atomization free energy at 298.15 K (kcal/mol): -1769.297393513