Molecule SMILES: CC1CCC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.1636, 1.35176, 1.05911
Dipole moment mu (Debye): 3.3549
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1155.9192
Zero-point vibrational energy (Hartree): 0.15969
Internal energy at 0 K (Hartree): -423.046156
Internal energy at 298.15 K (Hartree): -423.037952
Enthalpy at 298.15 K (Hartree): -423.037008
Free energy at 298.15 K (Hartree): -423.079112
Heat capacity at 298.15 K (cal/mol K): 31.482
Atomization energy at 0 K (kcal/mol): -1874.2840417761
Atomization energy at 298.15 K (kcal/mol): -1886.0228526391
Atomization enthalpy at 298.15 K (kcal/mol): -1896.6917606571
Atomization free energy at 298.15 K (kcal/mol): -1745.4533065311