Molecule SMILES: OC1CC2CCC2=C1
Rotational constants A, B, C (GHz): 4.74416, 1.54161, 1.31157
Dipole moment mu (Debye): 2.0477
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 960.2136
Zero-point vibrational energy (Hartree): 0.155245
Internal energy at 0 K (Hartree): -347.785307
Internal energy at 298.15 K (Hartree): -347.778245
Enthalpy at 298.15 K (Hartree): -347.777301
Free energy at 298.15 K (Hartree): -347.81644
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1751.122850346
Atomization energy at 298.15 K (kcal/mol): -1762.6897237431
Atomization enthalpy at 298.15 K (kcal/mol): -1772.766263265
Atomization free energy at 298.15 K (kcal/mol): -1630.531308271