Molecule SMILES: COC(=O)C(C)C1CO1
Rotational constants A, B, C (GHz): 2.95504, 0.97396, 0.87088
Dipole moment mu (Debye): 2.2487
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1408.2417
Zero-point vibrational energy (Hartree): 0.15685
Internal energy at 0 K (Hartree): -460.173766
Internal energy at 298.15 K (Hartree): -460.163685
Enthalpy at 298.15 K (Hartree): -460.16274
Free energy at 298.15 K (Hartree): -460.210769
Heat capacity at 298.15 K (cal/mol K): 34.579
Atomization energy at 0 K (kcal/mol): -1817.6846125031
Atomization energy at 298.15 K (kcal/mol): -1828.244961464
Atomization enthalpy at 298.15 K (kcal/mol): -1838.913241973
Atomization free energy at 298.15 K (kcal/mol): -1691.1373825091