Molecule SMILES: CC1CC2OC(=O)C2C1
Rotational constants A, B, C (GHz): 3.51232, 1.17389, 1.02282
Dipole moment mu (Debye): 4.4071
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1209.657
Zero-point vibrational energy (Hartree): 0.160844
Internal energy at 0 K (Hartree): -423.0754
Internal energy at 298.15 K (Hartree): -423.067496
Enthalpy at 298.15 K (Hartree): -423.066552
Free energy at 298.15 K (Hartree): -423.108135
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1892.6349149721
Atomization energy at 298.15 K (kcal/mol): -1904.561978535
Atomization enthalpy at 298.15 K (kcal/mol): -1915.2308865531
Atomization free energy at 298.15 K (kcal/mol): -1763.665500238