Molecule SMILES: C1CC2C1C1OC2C=C1
Rotational constants A, B, C (GHz): 2.95039, 1.83047, 1.79099
Dipole moment mu (Debye): 1.5508
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 886.0016
Zero-point vibrational energy (Hartree): 0.162984
Internal energy at 0 K (Hartree): -385.869391
Internal energy at 298.15 K (Hartree): -385.863079
Enthalpy at 298.15 K (Hartree): -385.862135
Free energy at 298.15 K (Hartree): -385.899726
Heat capacity at 298.15 K (cal/mol K): 27.326
Atomization energy at 0 K (kcal/mol): -1900.0382661541
Atomization energy at 298.15 K (kcal/mol): -1912.9649515541
Atomization enthalpy at 298.15 K (kcal/mol): -1923.633859572
Atomization free energy at 298.15 K (kcal/mol): -1769.818853492