Molecule SMILES: CC1(OCCO1)CO
Rotational constants A, B, C (GHz): 2.61452, 2.1658, 1.69022
Dipole moment mu (Debye): 1.8121
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 868.774
Zero-point vibrational energy (Hartree): 0.153372
Internal energy at 0 K (Hartree): -422.080093
Internal energy at 298.15 K (Hartree): -422.071946
Enthalpy at 298.15 K (Hartree): -422.071002
Free energy at 298.15 K (Hartree): -422.112483
Heat capacity at 298.15 K (cal/mol K): 30.354
Atomization energy at 0 K (kcal/mol): -1662.752012894
Atomization energy at 298.15 K (kcal/mol): -1673.6367840081
Atomization enthalpy at 298.15 K (kcal/mol): -1683.7133235301
Atomization free energy at 298.15 K (kcal/mol): -1542.437202288