Molecule SMILES: CN=COC1CCC=C1
Rotational constants A, B, C (GHz): 5.17891, 0.73674, 0.69412
Dipole moment mu (Debye): 2.9063
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1691.6995
Zero-point vibrational energy (Hartree): 0.170475
Internal energy at 0 K (Hartree): -403.155791
Internal energy at 298.15 K (Hartree): -403.146497
Enthalpy at 298.15 K (Hartree): -403.145553
Free energy at 298.15 K (Hartree): -403.19146
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -1930.810052496
Atomization energy at 298.15 K (kcal/mol): -1942.753431293
Atomization enthalpy at 298.15 K (kcal/mol): -1954.015335316
Atomization free energy at 298.15 K (kcal/mol): -1796.944185035