Molecule SMILES: OCC1CO1
Rotational constants A, B, C (GHz): 13.91383, 3.41925, 3.06432
Dipole moment mu (Debye): 1.7822
Isotropic polarizability alpha (Bohr^3): 38.7
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 424.287
Zero-point vibrational energy (Hartree): 0.090736
Internal energy at 0 K (Hartree): -268.248806
Internal energy at 298.15 K (Hartree): -268.243491
Enthalpy at 298.15 K (Hartree): -268.242547
Free energy at 298.15 K (Hartree): -268.277228
Heat capacity at 298.15 K (cal/mol K): 18.033
Atomization energy at 0 K (kcal/mol): -990.017184246
Atomization energy at 298.15 K (kcal/mol): -996.457936622
Atomization enthalpy at 298.15 K (kcal/mol): -1002.385386636
Atomization free energy at 298.15 K (kcal/mol): -921.591720359