Molecule SMILES: CC1(C)C2NC2CC1=O
Rotational constants A, B, C (GHz): 2.20427, 1.7589, 1.39698
Dipole moment mu (Debye): 3.8412
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1042.6808
Zero-point vibrational energy (Hartree): 0.170751
Internal energy at 0 K (Hartree): -403.165042
Internal energy at 298.15 K (Hartree): -403.156382
Enthalpy at 298.15 K (Hartree): -403.155437
Free energy at 298.15 K (Hartree): -403.197877
Heat capacity at 298.15 K (cal/mol K): 33.783
Atomization energy at 0 K (kcal/mol): -1936.6151382551
Atomization energy at 298.15 K (kcal/mol): -1948.9563577581
Atomization enthalpy at 298.15 K (kcal/mol): -1960.217634272
Atomization free energy at 298.15 K (kcal/mol): -1800.970910288