Molecule SMILES: CC1(CO)C2CCC12O
Rotational constants A, B, C (GHz): 2.48841, 1.35648, 1.13652
Dipole moment mu (Debye): 1.3592
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1183.4026
Zero-point vibrational energy (Hartree): 0.180979
Internal energy at 0 K (Hartree): -424.188003
Internal energy at 298.15 K (Hartree): -424.178397
Enthalpy at 298.15 K (Hartree): -424.177453
Free energy at 298.15 K (Hartree): -424.221793
Heat capacity at 298.15 K (cal/mol K): 36.818
Atomization energy at 0 K (kcal/mol): -1962.9516909851
Atomization energy at 298.15 K (kcal/mol): -1975.5878397181
Atomization enthalpy at 298.15 K (kcal/mol): -1987.442739746
Atomization free energy at 298.15 K (kcal/mol): -1821.273336474