Molecule SMILES: CC1C2COC(=O)C12O
Rotational constants A, B, C (GHz): 2.0929, 1.80434, 1.46409
Dipole moment mu (Debye): 3.2967
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 990.4035
Zero-point vibrational energy (Hartree): 0.135742
Internal energy at 0 K (Hartree): -458.992831
Internal energy at 298.15 K (Hartree): -458.984569
Enthalpy at 298.15 K (Hartree): -458.983625
Free energy at 298.15 K (Hartree): -459.02538
Heat capacity at 298.15 K (cal/mol K): 31.226
Atomization energy at 0 K (kcal/mol): -1704.4888915021
Atomization energy at 298.15 K (kcal/mol): -1714.4135738461
Atomization enthalpy at 298.15 K (kcal/mol): -1723.8964898541
Atomization free energy at 298.15 K (kcal/mol): -1588.517698194