Molecule SMILES: OCC1CC1(O)CO
Rotational constants A, B, C (GHz): 3.75962, 1.28221, 1.16271
Dipole moment mu (Debye): 1.7184
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1078.3889
Zero-point vibrational energy (Hartree): 0.152038
Internal energy at 0 K (Hartree): -422.046861
Internal energy at 298.15 K (Hartree): -422.037542
Enthalpy at 298.15 K (Hartree): -422.036598
Free energy at 298.15 K (Hartree): -422.081406
Heat capacity at 298.15 K (cal/mol K): 33.299
Atomization energy at 0 K (kcal/mol): -1641.898633806
Atomization energy at 298.15 K (kcal/mol): -1652.047964372
Atomization enthalpy at 298.15 K (kcal/mol): -1662.124503894
Atomization free energy at 298.15 K (kcal/mol): -1522.9361050951