Molecule SMILES: OCC1=CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.95094, 1.22949, 1.096
Dipole moment mu (Debye): 1.4898
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1145.7762
Zero-point vibrational energy (Hartree): 0.160634
Internal energy at 0 K (Hartree): -385.853474
Internal energy at 298.15 K (Hartree): -385.845828
Enthalpy at 298.15 K (Hartree): -385.844884
Free energy at 298.15 K (Hartree): -385.885746
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1890.0502054011
Atomization energy at 298.15 K (kcal/mol): -1902.139793795
Atomization enthalpy at 298.15 K (kcal/mol): -1912.808701813
Atomization free energy at 298.15 K (kcal/mol): -1761.046277672