Molecule SMILES: OCC1(O)CC1C1CO1
Rotational constants A, B, C (GHz): 2.7635, 1.19108, 0.97531
Dipole moment mu (Debye): 2.3854
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1245.2568
Zero-point vibrational energy (Hartree): 0.157674
Internal energy at 0 K (Hartree): -460.113645
Internal energy at 298.15 K (Hartree): -460.104442
Enthalpy at 298.15 K (Hartree): -460.103498
Free energy at 298.15 K (Hartree): -460.147823
Heat capacity at 298.15 K (cal/mol K): 34.477
Atomization energy at 0 K (kcal/mol): -1779.9581439141
Atomization energy at 298.15 K (kcal/mol): -1791.0694457771
Atomization enthalpy at 298.15 K (kcal/mol): -1801.738353795
Atomization free energy at 298.15 K (kcal/mol): -1651.6382009951