Molecule SMILES: O=CN1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.91002, 1.85931, 1.66876
Dipole moment mu (Debye): 3.9493
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 785.8698
Zero-point vibrational energy (Hartree): 0.12017
Internal energy at 0 K (Hartree): -362.61579
Internal energy at 298.15 K (Hartree): -362.609658
Enthalpy at 298.15 K (Hartree): -362.608714
Free energy at 298.15 K (Hartree): -362.646129
Heat capacity at 298.15 K (cal/mol K): 23.905
Atomization energy at 0 K (kcal/mol): -1496.487855763
Atomization energy at 298.15 K (kcal/mol): -1505.9720267891
Atomization enthalpy at 298.15 K (kcal/mol): -1514.269578296
Atomization free energy at 298.15 K (kcal/mol): -1395.146407281