Molecule SMILES: COC1(CO)CCC=C1
Rotational constants A, B, C (GHz): 2.38697, 1.37823, 1.12392
Dipole moment mu (Debye): 2.0853
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1196.9483
Zero-point vibrational energy (Hartree): 0.182023
Internal energy at 0 K (Hartree): -424.22116
Internal energy at 298.15 K (Hartree): -424.211743
Enthalpy at 298.15 K (Hartree): -424.210799
Free energy at 298.15 K (Hartree): -424.255487
Heat capacity at 298.15 K (cal/mol K): 35.281
Atomization energy at 0 K (kcal/mol): -1983.7580068981
Atomization energy at 298.15 K (kcal/mol): -1996.512754832
Atomization enthalpy at 298.15 K (kcal/mol): -2008.36765486
Atomization free energy at 298.15 K (kcal/mol): -1842.4166247201