Molecule SMILES: CC12CC1N1C2CC1=O
Rotational constants A, B, C (GHz): 3.74119, 1.39314, 1.22727
Dipole moment mu (Debye): 3.8939
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1052.8552
Zero-point vibrational energy (Hartree): 0.147642
Internal energy at 0 K (Hartree): -401.915998
Internal energy at 298.15 K (Hartree): -401.908316
Enthalpy at 298.15 K (Hartree): -401.907372
Free energy at 298.15 K (Hartree): -401.947919
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1780.680406773
Atomization energy at 298.15 K (kcal/mol): -1791.8582245901
Atomization enthalpy at 298.15 K (kcal/mol): -1801.934136603
Atomization free energy at 298.15 K (kcal/mol): -1657.8335973521