Molecule SMILES: CC1C2CC3N2C1C3=O
Rotational constants A, B, C (GHz): 2.35266, 1.95911, 1.50328
Dipole moment mu (Debye): 2.7515
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 951.3047
Zero-point vibrational energy (Hartree): 0.148814
Internal energy at 0 K (Hartree): -401.911925
Internal energy at 298.15 K (Hartree): -401.904586
Enthalpy at 298.15 K (Hartree): -401.903641
Free energy at 298.15 K (Hartree): -401.943603
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1778.124562616
Atomization energy at 298.15 K (kcal/mol): -1789.5176160201
Atomization enthalpy at 298.15 K (kcal/mol): -1799.592900524
Atomization free energy at 298.15 K (kcal/mol): -1655.1252685081