Molecule SMILES: CC1N2CC1(O)C2C
Rotational constants A, B, C (GHz): 2.68708, 1.95883, 1.67367
Dipole moment mu (Debye): 1.5344
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 913.8118
Zero-point vibrational energy (Hartree): 0.164745
Internal energy at 0 K (Hartree): -364.989659
Internal energy at 298.15 K (Hartree): -364.981314
Enthalpy at 298.15 K (Hartree): -364.98037
Free energy at 298.15 K (Hartree): -365.021902
Heat capacity at 298.15 K (cal/mol K): 31.775
Atomization energy at 0 K (kcal/mol): -1730.408778256
Atomization energy at 298.15 K (kcal/mol): -1742.058482841
Atomization enthalpy at 298.15 K (kcal/mol): -1752.728018368
Atomization free energy at 298.15 K (kcal/mol): -1603.520183366