Molecule SMILES: CCOC1CC1(O)CO
Rotational constants A, B, C (GHz): 3.67179, 0.81967, 0.77411
Dipole moment mu (Debye): 2.6073
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1569.9004
Zero-point vibrational energy (Hartree): 0.179548
Internal energy at 0 K (Hartree): -461.330462
Internal energy at 298.15 K (Hartree): -461.319997
Enthalpy at 298.15 K (Hartree): -461.319052
Free energy at 298.15 K (Hartree): -461.366423
Heat capacity at 298.15 K (cal/mol K): 38.002
Atomization energy at 0 K (kcal/mol): -1915.6701428531
Atomization energy at 298.15 K (kcal/mol): -1927.7666338461
Atomization enthalpy at 298.15 K (kcal/mol): -1939.6209063651
Atomization free energy at 298.15 K (kcal/mol): -1775.098086709