Molecule SMILES: CC1OC2CC(CO)C12
Rotational constants A, B, C (GHz): 2.66108, 1.23859, 0.99495
Dipole moment mu (Debye): 2.5693
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1258.0705
Zero-point vibrational energy (Hartree): 0.182246
Internal energy at 0 K (Hartree): -424.183623
Internal energy at 298.15 K (Hartree): -424.174548
Enthalpy at 298.15 K (Hartree): -424.173604
Free energy at 298.15 K (Hartree): -424.217894
Heat capacity at 298.15 K (cal/mol K): 34.136
Atomization energy at 0 K (kcal/mol): -1960.2032015651
Atomization energy at 298.15 K (kcal/mol): -1973.1725575771
Atomization enthalpy at 298.15 K (kcal/mol): -1985.027457605
Atomization free energy at 298.15 K (kcal/mol): -1818.8266788831