Molecule SMILES: c1c[nH]cc1OC2CC2
Rotational constants A, B, C (GHz): 5.19272, 0.96524, 0.85419
Dipole moment mu (Debye): 2.4153
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1349.1776
Zero-point vibrational energy (Hartree): 0.1486
Internal energy at 0 K (Hartree): -401.95243
Internal energy at 298.15 K (Hartree): -401.944336
Enthalpy at 298.15 K (Hartree): -401.943392
Free energy at 298.15 K (Hartree): -401.985682
Heat capacity at 298.15 K (cal/mol K): 31.128
Atomization energy at 0 K (kcal/mol): -1803.5418146611
Atomization energy at 298.15 K (kcal/mol): -1814.4610987701
Atomization enthalpy at 298.15 K (kcal/mol): -1824.537010783
Atomization free energy at 298.15 K (kcal/mol): -1681.530219719