Molecule SMILES: C1C=CC2COCOC12
Rotational constants A, B, C (GHz): 3.3555, 1.50032, 1.09846
Dipole moment mu (Debye): 1.6741
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1088.1776
Zero-point vibrational energy (Hartree): 0.162752
Internal energy at 0 K (Hartree): -423.028461
Internal energy at 298.15 K (Hartree): -423.021547
Enthalpy at 298.15 K (Hartree): -423.020603
Free energy at 298.15 K (Hartree): -423.059554
Heat capacity at 298.15 K (cal/mol K): 28.434
Atomization energy at 0 K (kcal/mol): -1863.1802700211
Atomization energy at 298.15 K (kcal/mol): -1875.7285674941
Atomization enthalpy at 298.15 K (kcal/mol): -1886.397475512
Atomization free energy at 298.15 K (kcal/mol): -1733.1804855091