Molecule SMILES: OC1C2OC2CC11CO1
Rotational constants A, B, C (GHz): 2.64916, 1.73602, 1.27237
Dipole moment mu (Debye): 1.9512
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 990.8207
Zero-point vibrational energy (Hartree): 0.136116
Internal energy at 0 K (Hartree): -458.925827
Internal energy at 298.15 K (Hartree): -458.918315
Enthalpy at 298.15 K (Hartree): -458.91737
Free energy at 298.15 K (Hartree): -458.957958
Heat capacity at 298.15 K (cal/mol K): 29.472
Atomization energy at 0 K (kcal/mol): -1662.4432784661
Atomization energy at 298.15 K (kcal/mol): -1672.83859256
Atomization enthalpy at 298.15 K (kcal/mol): -1682.320881059
Atomization free energy at 298.15 K (kcal/mol): -1546.209786396