Molecule SMILES: C1C2C1C1OC21
Rotational constants A, B, C (GHz): 7.66602, 4.16292, 4.02296
Dipole moment mu (Debye): 1.8604
Isotropic polarizability alpha (Bohr^3): 48.16
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 409.078
Zero-point vibrational energy (Hartree): 0.09688
Internal energy at 0 K (Hartree): -269.144656
Internal energy at 298.15 K (Hartree): -269.140183
Enthalpy at 298.15 K (Hartree): -269.139239
Free energy at 298.15 K (Hartree): -269.172057
Heat capacity at 298.15 K (cal/mol K): 17.954
Atomization energy at 0 K (kcal/mol): -1157.489923711
Atomization energy at 298.15 K (kcal/mol): -1165.348846427
Atomization enthalpy at 298.15 K (kcal/mol): -1171.868664937
Atomization free energy at 298.15 K (kcal/mol): -1079.552678402