Molecule SMILES: COCC1CCC=C1C
Rotational constants A, B, C (GHz): 2.62555, 1.09625, 0.86704
Dipole moment mu (Debye): 1.0209
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1446.8415
Zero-point vibrational energy (Hartree): 0.205413
Internal energy at 0 K (Hartree): -388.302152
Internal energy at 298.15 K (Hartree): -388.292161
Enthalpy at 298.15 K (Hartree): -388.291217
Free energy at 298.15 K (Hartree): -388.337467
Heat capacity at 298.15 K (cal/mol K): 36.436
Atomization energy at 0 K (kcal/mol): -2170.914448675
Atomization energy at 298.15 K (kcal/mol): -2185.0867394401
Atomization enthalpy at 298.15 K (kcal/mol): -2198.127631478
Atomization free energy at 298.15 K (kcal/mol): -2017.078107289