Molecule SMILES: COC(CO)C1CC1O
Rotational constants A, B, C (GHz): 2.17713, 1.34061, 0.97534
Dipole moment mu (Debye): 2.2042
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1278.3023
Zero-point vibrational energy (Hartree): 0.180596
Internal energy at 0 K (Hartree): -461.321597
Internal energy at 298.15 K (Hartree): -461.311397
Enthalpy at 298.15 K (Hartree): -461.310452
Free energy at 298.15 K (Hartree): -461.357325
Heat capacity at 298.15 K (cal/mol K): 37.172
Atomization energy at 0 K (kcal/mol): -1910.1072755681
Atomization energy at 298.15 K (kcal/mol): -1922.370056446
Atomization enthalpy at 298.15 K (kcal/mol): -1934.224328965
Atomization free energy at 298.15 K (kcal/mol): -1769.389009827