Molecule SMILES: CN1C2CC1C2O
Rotational constants A, B, C (GHz): 3.61281, 3.26909, 2.16227
Dipole moment mu (Debye): 2.0425
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 658.8006
Zero-point vibrational energy (Hartree): 0.13655
Internal energy at 0 K (Hartree): -325.684055
Internal energy at 298.15 K (Hartree): -325.677377
Enthalpy at 298.15 K (Hartree): -325.676433
Free energy at 298.15 K (Hartree): -325.714204
Heat capacity at 298.15 K (cal/mol K): 25.697
Atomization energy at 0 K (kcal/mol): -1442.830188682
Atomization energy at 298.15 K (kcal/mol): -1452.859665029
Atomization enthalpy at 298.15 K (kcal/mol): -1461.75084005
Atomization free energy at 298.15 K (kcal/mol): -1337.125670123