Molecule SMILES: CC1CC=CCCO1
Rotational constants A, B, C (GHz): 3.27562, 1.81796, 1.25156
Dipole moment mu (Debye): 0.8483
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1013.0386
Zero-point vibrational energy (Hartree): 0.17815
Internal energy at 0 K (Hartree): -349.014616
Internal energy at 298.15 K (Hartree): -349.006648
Enthalpy at 298.15 K (Hartree): -349.005704
Free energy at 298.15 K (Hartree): -349.046808
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1894.673691713
Atomization energy at 298.15 K (kcal/mol): -1907.4491474441
Atomization enthalpy at 298.15 K (kcal/mol): -1918.711678976
Atomization free energy at 298.15 K (kcal/mol): -1761.3757198971