Molecule SMILES: CN=C1OC=CC=C1O
Rotational constants A, B, C (GHz): 2.50929, 1.65414, 1.00315
Dipole moment mu (Debye): 3.292
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1138.5626
Zero-point vibrational energy (Hartree): 0.124135
Internal energy at 0 K (Hartree): -437.908814
Internal energy at 298.15 K (Hartree): -437.900535
Enthalpy at 298.15 K (Hartree): -437.89959
Free energy at 298.15 K (Hartree): -437.94193
Heat capacity at 298.15 K (cal/mol K): 30.73
Atomization energy at 0 K (kcal/mol): -1639.8391492681
Atomization energy at 298.15 K (kcal/mol): -1648.864611215
Atomization enthalpy at 298.15 K (kcal/mol): -1657.753903709
Atomization free energy at 298.15 K (kcal/mol): -1530.857151202