Molecule SMILES: CN=COC1C2CC1C2
Rotational constants A, B, C (GHz): 5.74609, 0.75114, 0.73814
Dipole moment mu (Debye): 2.7216
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1625.2712
Zero-point vibrational energy (Hartree): 0.170804
Internal energy at 0 K (Hartree): -403.090738
Internal energy at 298.15 K (Hartree): -403.082115
Enthalpy at 298.15 K (Hartree): -403.08117
Free energy at 298.15 K (Hartree): -403.125212
Heat capacity at 298.15 K (cal/mol K): 31.938
Atomization energy at 0 K (kcal/mol): -1889.988709519
Atomization energy at 298.15 K (kcal/mol): -1902.353146855
Atomization enthalpy at 298.15 K (kcal/mol): -1913.614423369
Atomization free energy at 298.15 K (kcal/mol): -1755.372968803