Molecule SMILES: OC1C2C=CC1C21CC1
Rotational constants A, B, C (GHz): 3.20185, 1.51069, 1.30282
Dipole moment mu (Debye): 1.4817
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1031.1578
Zero-point vibrational energy (Hartree): 0.160275
Internal energy at 0 K (Hartree): -385.83593
Internal energy at 298.15 K (Hartree): -385.828591
Enthalpy at 298.15 K (Hartree): -385.827646
Free energy at 298.15 K (Hartree): -385.867166
Heat capacity at 298.15 K (cal/mol K): 30.836
Atomization energy at 0 K (kcal/mol): -1879.0411875051
Atomization energy at 298.15 K (kcal/mol): -1891.3234211621
Atomization enthalpy at 298.15 K (kcal/mol): -1901.991701671
Atomization free energy at 298.15 K (kcal/mol): -1749.3871604521