Molecule SMILES: OC1C=CC2CCC1C2
Rotational constants A, B, C (GHz): 2.74899, 1.60638, 1.37354
Dipole moment mu (Debye): 1.7332
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1035.1533
Zero-point vibrational energy (Hartree): 0.186437
Internal energy at 0 K (Hartree): -387.116962
Internal energy at 298.15 K (Hartree): -387.109405
Enthalpy at 298.15 K (Hartree): -387.10846
Free energy at 298.15 K (Hartree): -387.148574
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -2055.0486768791
Atomization energy at 298.15 K (kcal/mol): -2068.9712190621
Atomization enthalpy at 298.15 K (kcal/mol): -2080.825491581
Atomization free energy at 298.15 K (kcal/mol): -1912.259631438