Molecule SMILES: CC1C2N1C1CC21C=O
Rotational constants A, B, C (GHz): 4.77193, 1.04557, 0.97053
Dipole moment mu (Debye): 2.8516
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1245.3452
Zero-point vibrational energy (Hartree): 0.146201
Internal energy at 0 K (Hartree): -401.876585
Internal energy at 298.15 K (Hartree): -401.868348
Enthalpy at 298.15 K (Hartree): -401.867404
Free energy at 298.15 K (Hartree): -401.909184
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1755.948394556
Atomization energy at 298.15 K (kcal/mol): -1766.7779448781
Atomization enthalpy at 298.15 K (kcal/mol): -1776.853856891
Atomization free energy at 298.15 K (kcal/mol): -1633.527036237