Molecule SMILES: CC1(O)C2OC2C1(C)O
Rotational constants A, B, C (GHz): 1.91587, 1.86975, 1.52509
Dipole moment mu (Debye): 0.3812
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1009.9841
Zero-point vibrational energy (Hartree): 0.15504
Internal energy at 0 K (Hartree): -460.114137
Internal energy at 298.15 K (Hartree): -460.104636
Enthalpy at 298.15 K (Hartree): -460.103691
Free energy at 298.15 K (Hartree): -460.147342
Heat capacity at 298.15 K (cal/mol K): 36.691
Atomization energy at 0 K (kcal/mol): -1780.2668783421
Atomization energy at 298.15 K (kcal/mol): -1791.191182523
Atomization enthalpy at 298.15 K (kcal/mol): -1801.859463032
Atomization free energy at 298.15 K (kcal/mol): -1651.336369166