Molecule SMILES: CN1C2C3CC2C3C1=O
Rotational constants A, B, C (GHz): 3.34576, 1.5772, 1.2386
Dipole moment mu (Debye): 3.6868
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1029.7883
Zero-point vibrational energy (Hartree): 0.149467
Internal energy at 0 K (Hartree): -401.934821
Internal energy at 298.15 K (Hartree): -401.927372
Enthalpy at 298.15 K (Hartree): -401.926427
Free energy at 298.15 K (Hartree): -401.96724
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -1792.49200868
Atomization energy at 298.15 K (kcal/mol): -1803.8160360941
Atomization enthalpy at 298.15 K (kcal/mol): -1813.891320598
Atomization free energy at 298.15 K (kcal/mol): -1669.957698741