Molecule SMILES: CC1C2CC3N1C2C3=O
Rotational constants A, B, C (GHz): 4.18419, 1.36143, 1.31909
Dipole moment mu (Debye): 3.6706
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1014.9692
Zero-point vibrational energy (Hartree): 0.149236
Internal energy at 0 K (Hartree): -401.908579
Internal energy at 298.15 K (Hartree): -401.901463
Enthalpy at 298.15 K (Hartree): -401.900519
Free energy at 298.15 K (Hartree): -401.939935
Heat capacity at 298.15 K (cal/mol K): 28.625
Atomization energy at 0 K (kcal/mol): -1776.024917502
Atomization energy at 298.15 K (kcal/mol): -1787.557905413
Atomization enthalpy at 298.15 K (kcal/mol): -1797.633817426
Atomization free energy at 298.15 K (kcal/mol): -1652.8235654961