Molecule SMILES: COCCC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.72529, 0.8862, 0.74212
Dipole moment mu (Debye): 2.7418
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1598.5456
Zero-point vibrational energy (Hartree): 0.180088
Internal energy at 0 K (Hartree): -424.216849
Internal energy at 298.15 K (Hartree): -424.206658
Enthalpy at 298.15 K (Hartree): -424.205713
Free energy at 298.15 K (Hartree): -424.25288
Heat capacity at 298.15 K (cal/mol K): 36.075
Atomization energy at 0 K (kcal/mol): -1981.0528155991
Atomization energy at 298.15 K (kcal/mol): -1993.321871567
Atomization enthalpy at 298.15 K (kcal/mol): -2005.176144086
Atomization free energy at 298.15 K (kcal/mol): -1840.7807087571