Molecule SMILES: OCC1CC2(O)CC12O
Rotational constants A, B, C (GHz): 2.80857, 1.14386, 0.95778
Dipole moment mu (Debye): 1.3004
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1264.6685
Zero-point vibrational energy (Hartree): 0.1571
Internal energy at 0 K (Hartree): -460.11395
Internal energy at 298.15 K (Hartree): -460.104453
Enthalpy at 298.15 K (Hartree): -460.103509
Free energy at 298.15 K (Hartree): -460.147977
Heat capacity at 298.15 K (cal/mol K): 35.719
Atomization energy at 0 K (kcal/mol): -1780.1495341591
Atomization energy at 298.15 K (kcal/mol): -1791.0763483761
Atomization enthalpy at 298.15 K (kcal/mol): -1801.745256394
Atomization free energy at 298.15 K (kcal/mol): -1651.734837381