Molecule SMILES: CC1C2CCN2C1=O
Rotational constants A, B, C (GHz): 2.97111, 2.28557, 1.60688
Dipole moment mu (Debye): 3.5521
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 845.3815
Zero-point vibrational energy (Hartree): 0.143152
Internal energy at 0 K (Hartree): -363.856193
Internal energy at 298.15 K (Hartree): -363.848921
Enthalpy at 298.15 K (Hartree): -363.847977
Free energy at 298.15 K (Hartree): -363.887706
Heat capacity at 298.15 K (cal/mol K): 27.275
Atomization energy at 0 K (kcal/mol): -1647.0002819761
Atomization energy at 298.15 K (kcal/mol): -1657.5461982301
Atomization enthalpy at 298.15 K (kcal/mol): -1667.029741747
Atomization free energy at 298.15 K (kcal/mol): -1533.024567288