Molecule SMILES: COCC1=CCCC1O
Rotational constants A, B, C (GHz): 3.14473, 0.94735, 0.78111
Dipole moment mu (Debye): 0.8077
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1521.7101
Zero-point vibrational energy (Hartree): 0.181846
Internal energy at 0 K (Hartree): -424.225916
Internal energy at 298.15 K (Hartree): -424.216136
Enthalpy at 298.15 K (Hartree): -424.215191
Free energy at 298.15 K (Hartree): -424.261397
Heat capacity at 298.15 K (cal/mol K): 35.161
Atomization energy at 0 K (kcal/mol): -1986.7424397021
Atomization energy at 298.15 K (kcal/mol): -1999.2694018691
Atomization enthalpy at 298.15 K (kcal/mol): -2011.123674388
Atomization free energy at 298.15 K (kcal/mol): -1846.1252029101