Molecule SMILES: CC1(CO)OC2CC12O
Rotational constants A, B, C (GHz): 2.60394, 1.371, 1.26815
Dipole moment mu (Debye): 2.8974
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1096.7183
Zero-point vibrational energy (Hartree): 0.156988
Internal energy at 0 K (Hartree): -460.112664
Internal energy at 298.15 K (Hartree): -460.103569
Enthalpy at 298.15 K (Hartree): -460.102625
Free energy at 298.15 K (Hartree): -460.145838
Heat capacity at 298.15 K (cal/mol K): 35.121
Atomization energy at 0 K (kcal/mol): -1779.3425575851
Atomization energy at 298.15 K (kcal/mol): -1790.52163042
Atomization enthalpy at 298.15 K (kcal/mol): -1801.190538438
Atomization free energy at 298.15 K (kcal/mol): -1650.3925956301