Molecule SMILES: C1C2C1C1COCC21
Rotational constants A, B, C (GHz): 3.69066, 2.20409, 1.99739
Dipole moment mu (Debye): 1.6364
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 766.4806
Zero-point vibrational energy (Hartree): 0.156854
Internal energy at 0 K (Hartree): -347.772928
Internal energy at 298.15 K (Hartree): -347.766732
Enthalpy at 298.15 K (Hartree): -347.765787
Free energy at 298.15 K (Hartree): -347.802983
Heat capacity at 298.15 K (cal/mol K): 25.399
Atomization energy at 0 K (kcal/mol): -1743.354916435
Atomization energy at 298.15 K (kcal/mol): -1755.4652126261
Atomization enthalpy at 298.15 K (kcal/mol): -1765.541124639
Atomization free energy at 298.15 K (kcal/mol): -1622.086919658