Molecule SMILES: CC1C2OC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.40322, 1.65851, 1.28876
Dipole moment mu (Debye): 4.2214
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1023.3838
Zero-point vibrational energy (Hartree): 0.136328
Internal energy at 0 K (Hartree): -458.97487
Internal energy at 298.15 K (Hartree): -458.967082
Enthalpy at 298.15 K (Hartree): -458.966137
Free energy at 298.15 K (Hartree): -459.00687
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1693.2182023531
Atomization energy at 298.15 K (kcal/mol): -1703.4403239631
Atomization enthalpy at 298.15 K (kcal/mol): -1712.9226124621
Atomization free energy at 298.15 K (kcal/mol): -1576.902506604