Molecule SMILES: N=COC1C2C=CC1O2
Rotational constants A, B, C (GHz): 4.25268, 1.05825, 1.00001
Dipole moment mu (Debye): 1.6273
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1199.7459
Zero-point vibrational energy (Hartree): 0.124266
Internal energy at 0 K (Hartree): -437.822498
Internal energy at 298.15 K (Hartree): -437.814952
Enthalpy at 298.15 K (Hartree): -437.814007
Free energy at 298.15 K (Hartree): -437.856466
Heat capacity at 298.15 K (cal/mol K): 28.112
Atomization energy at 0 K (kcal/mol): -1585.675082424
Atomization energy at 298.15 K (kcal/mol): -1595.160508468
Atomization enthalpy at 298.15 K (kcal/mol): -1604.049800962
Atomization free energy at 298.15 K (kcal/mol): -1477.2277220261