Molecule SMILES: COC(CO)C1CC1C
Rotational constants A, B, C (GHz): 1.98702, 1.25284, 0.99431
Dipole moment mu (Debye): 2.4114
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1349.5218
Zero-point vibrational energy (Hartree): 0.204323
Internal energy at 0 K (Hartree): -425.39539
Internal energy at 298.15 K (Hartree): -425.384852
Enthalpy at 298.15 K (Hartree): -425.383908
Free energy at 298.15 K (Hartree): -425.431055
Heat capacity at 298.15 K (cal/mol K): 38.617
Atomization energy at 0 K (kcal/mol): -2092.7462800541
Atomization energy at 298.15 K (kcal/mol): -2106.5746958871
Atomization enthalpy at 298.15 K (kcal/mol): -2119.615587925
Atomization free energy at 298.15 K (kcal/mol): -1938.8735431461