Molecule SMILES: OCC(O)C1CO1
Rotational constants A, B, C (GHz): 6.46314, 1.60213, 1.46833
Dipole moment mu (Debye): 2.3369
Isotropic polarizability alpha (Bohr^3): 53
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 830.6439
Zero-point vibrational energy (Hartree): 0.124578
Internal energy at 0 K (Hartree): -382.757134
Internal energy at 298.15 K (Hartree): -382.749909
Enthalpy at 298.15 K (Hartree): -382.748965
Free energy at 298.15 K (Hartree): -382.788458
Heat capacity at 298.15 K (cal/mol K): 26.288
Atomization energy at 0 K (kcal/mol): -1364.2830046251
Atomization energy at 298.15 K (kcal/mol): -1373.080053296
Atomization enthalpy at 298.15 K (kcal/mol): -1381.378232312
Atomization free energy at 298.15 K (kcal/mol): -1265.797349602