Molecule SMILES: CC1CC2(CO)CC12O
Rotational constants A, B, C (GHz): 2.74298, 1.17382, 0.97875
Dipole moment mu (Debye): 0.7736
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1296.5309
Zero-point vibrational energy (Hartree): 0.180648
Internal energy at 0 K (Hartree): -424.191619
Internal energy at 298.15 K (Hartree): -424.181756
Enthalpy at 298.15 K (Hartree): -424.180812
Free energy at 298.15 K (Hartree): -424.226123
Heat capacity at 298.15 K (cal/mol K): 36.991
Atomization energy at 0 K (kcal/mol): -1965.2207635291
Atomization energy at 298.15 K (kcal/mol): -1977.6956424491
Atomization enthalpy at 298.15 K (kcal/mol): -1989.550542477
Atomization free energy at 298.15 K (kcal/mol): -1823.990450444