Molecule SMILES: CC1(CO)OC11CCC1
Rotational constants A, B, C (GHz): 3.16723, 1.11549, 0.9784
Dipole moment mu (Debye): 2.109
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1297.7209
Zero-point vibrational energy (Hartree): 0.180777
Internal energy at 0 K (Hartree): -424.201814
Internal energy at 298.15 K (Hartree): -424.192265
Enthalpy at 298.15 K (Hartree): -424.19132
Free energy at 298.15 K (Hartree): -424.236239
Heat capacity at 298.15 K (cal/mol K): 35.86
Atomization energy at 0 K (kcal/mol): -1971.6182177841
Atomization energy at 298.15 K (kcal/mol): -1984.2901345301
Atomization enthalpy at 298.15 K (kcal/mol): -1996.144407049
Atomization free energy at 298.15 K (kcal/mol): -1830.338331488