Molecule SMILES: CC1OC2C(=O)CC12C
Rotational constants A, B, C (GHz): 2.32028, 1.51955, 1.25245
Dipole moment mu (Debye): 3.882
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1104.3939
Zero-point vibrational energy (Hartree): 0.157241
Internal energy at 0 K (Hartree): -423.015573
Internal energy at 298.15 K (Hartree): -423.006821
Enthalpy at 298.15 K (Hartree): -423.005877
Free energy at 298.15 K (Hartree): -423.048903
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1855.0929340291
Atomization energy at 298.15 K (kcal/mol): -1866.4878699601
Atomization enthalpy at 298.15 K (kcal/mol): -1877.156777978
Atomization free energy at 298.15 K (kcal/mol): -1726.4968871501