Molecule SMILES: CC12COCCC1C2O
Rotational constants A, B, C (GHz): 2.18548, 1.62769, 1.4416
Dipole moment mu (Debye): 2.4026
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1065.7631
Zero-point vibrational energy (Hartree): 0.184183
Internal energy at 0 K (Hartree): -424.218866
Internal energy at 298.15 K (Hartree): -424.210523
Enthalpy at 298.15 K (Hartree): -424.209578
Free energy at 298.15 K (Hartree): -424.251156
Heat capacity at 298.15 K (cal/mol K): 33.41
Atomization energy at 0 K (kcal/mol): -1982.3185012521
Atomization energy at 298.15 K (kcal/mol): -1995.7471938521
Atomization enthalpy at 298.15 K (kcal/mol): -2007.601466371
Atomization free energy at 298.15 K (kcal/mol): -1839.698883241