Molecule SMILES: CC1C2C(CO)CC12O
Rotational constants A, B, C (GHz): 2.66285, 1.14169, 0.94758
Dipole moment mu (Debye): 2.1952
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1313.4068
Zero-point vibrational energy (Hartree): 0.181111
Internal energy at 0 K (Hartree): -424.183657
Internal energy at 298.15 K (Hartree): -424.173936
Enthalpy at 298.15 K (Hartree): -424.172992
Free energy at 298.15 K (Hartree): -424.217911
Heat capacity at 298.15 K (cal/mol K): 36.668
Atomization energy at 0 K (kcal/mol): -1960.2245368711
Atomization energy at 298.15 K (kcal/mol): -1972.7885220691
Atomization enthalpy at 298.15 K (kcal/mol): -1984.6434220971
Atomization free energy at 298.15 K (kcal/mol): -1818.8373465361