Molecule SMILES: COCC1C=CCC1O
Rotational constants A, B, C (GHz): 3.31456, 0.96848, 0.82129
Dipole moment mu (Debye): 0.7008
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1460.4263
Zero-point vibrational energy (Hartree): 0.18208
Internal energy at 0 K (Hartree): -424.221382
Internal energy at 298.15 K (Hartree): -424.211954
Enthalpy at 298.15 K (Hartree): -424.21101
Free energy at 298.15 K (Hartree): -424.256057
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -1983.8973138961
Atomization energy at 298.15 K (kcal/mol): -1996.6451592311
Atomization enthalpy at 298.15 K (kcal/mol): -2008.500059259
Atomization free energy at 298.15 K (kcal/mol): -1842.77430485