Molecule SMILES: CC12CC1N(C2)C=O
Rotational constants A, B, C (GHz): 5.42437, 1.35318, 1.21978
Dipole moment mu (Debye): 4.2969
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1011.5883
Zero-point vibrational energy (Hartree): 0.141949
Internal energy at 0 K (Hartree): -363.853021
Internal energy at 298.15 K (Hartree): -363.84534
Enthalpy at 298.15 K (Hartree): -363.844396
Free energy at 298.15 K (Hartree): -363.885091
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -1645.009823428
Atomization energy at 298.15 K (kcal/mol): -1655.2990885011
Atomization enthalpy at 298.15 K (kcal/mol): -1664.782632018
Atomization free energy at 298.15 K (kcal/mol): -1531.383631253