Molecule SMILES: CN=COC1CC=CC1
Rotational constants A, B, C (GHz): 4.89652, 0.76281, 0.71996
Dipole moment mu (Debye): 2.8671
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1639.8457
Zero-point vibrational energy (Hartree): 0.170333
Internal energy at 0 K (Hartree): -403.155927
Internal energy at 298.15 K (Hartree): -403.146742
Enthalpy at 298.15 K (Hartree): -403.145798
Free energy at 298.15 K (Hartree): -403.19118
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1930.89539372
Atomization energy at 298.15 K (kcal/mol): -1942.907170998
Atomization enthalpy at 298.15 K (kcal/mol): -1954.169075021
Atomization free energy at 298.15 K (kcal/mol): -1796.768482515