Molecule SMILES: OCC1CC(CO)C1
Rotational constants A, B, C (GHz): 6.2179, 0.8813, 0.83276
Dipole moment mu (Debye): 1.8134
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1386.5465
Zero-point vibrational energy (Hartree): 0.176362
Internal energy at 0 K (Hartree): -386.117347
Internal energy at 298.15 K (Hartree): -386.108194
Enthalpy at 298.15 K (Hartree): -386.10725
Free energy at 298.15 K (Hartree): -386.151591
Heat capacity at 298.15 K (cal/mol K): 33.045
Atomization energy at 0 K (kcal/mol): -1822.4624660291
Atomization energy at 298.15 K (kcal/mol): -1834.493696086
Atomization enthalpy at 298.15 K (kcal/mol): -1845.756227618
Atomization free energy at 298.15 K (kcal/mol): -1690.196119009