Molecule SMILES: COCCC1CC1C=O
Rotational constants A, B, C (GHz): 4.21219, 0.59848, 0.5505
Dipole moment mu (Debye): 4.0927
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 2009.5594
Zero-point vibrational energy (Hartree): 0.180268
Internal energy at 0 K (Hartree): -424.212358
Internal energy at 298.15 K (Hartree): -424.202101
Enthalpy at 298.15 K (Hartree): -424.201157
Free energy at 298.15 K (Hartree): -424.248908
Heat capacity at 298.15 K (cal/mol K): 35.804
Atomization energy at 0 K (kcal/mol): -1978.2346726801
Atomization energy at 298.15 K (kcal/mol): -1990.4623130541
Atomization enthalpy at 298.15 K (kcal/mol): -2002.317213082
Atomization free energy at 298.15 K (kcal/mol): -1838.288243009