Molecule SMILES: OC1C2C1C1C2OC1=O
Rotational constants A, B, C (GHz): 3.3902, 1.35434, 1.222
Dipole moment mu (Debye): 3.8962
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1016.8744
Zero-point vibrational energy (Hartree): 0.112652
Internal energy at 0 K (Hartree): -457.729209
Internal energy at 298.15 K (Hartree): -457.722153
Enthalpy at 298.15 K (Hartree): -457.721209
Free energy at 298.15 K (Hartree): -457.760688
Heat capacity at 298.15 K (cal/mol K): 27.634
Atomization energy at 0 K (kcal/mol): -1539.4063338181
Atomization energy at 298.15 K (kcal/mol): -1548.3106865281
Atomization enthalpy at 298.15 K (kcal/mol): -1556.607610526
Atomization free energy at 298.15 K (kcal/mol): -1436.134667652