Molecule SMILES: CC1(CO1)C1(CO)CC1
Rotational constants A, B, C (GHz): 2.63676, 1.2412, 1.101
Dipole moment mu (Debye): 1.7691
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1214.3079
Zero-point vibrational energy (Hartree): 0.180567
Internal energy at 0 K (Hartree): -424.189189
Internal energy at 298.15 K (Hartree): -424.179539
Enthalpy at 298.15 K (Hartree): -424.178595
Free energy at 298.15 K (Hartree): -424.223522
Heat capacity at 298.15 K (cal/mol K): 36.553
Atomization energy at 0 K (kcal/mol): -1963.6959166591
Atomization energy at 298.15 K (kcal/mol): -1976.304454996
Atomization enthalpy at 298.15 K (kcal/mol): -1988.159355024
Atomization free energy at 298.15 K (kcal/mol): -1822.358299535