Molecule SMILES: C1C2NC1C1=C2OC=C1
Rotational constants A, B, C (GHz): 4.13322, 1.58101, 1.37806
Dipole moment mu (Debye): 0.9745
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 929.7207
Zero-point vibrational energy (Hartree): 0.128599
Internal energy at 0 K (Hartree): -400.70141
Internal energy at 298.15 K (Hartree): -400.695369
Enthalpy at 298.15 K (Hartree): -400.694425
Free energy at 298.15 K (Hartree): -400.73183
Heat capacity at 298.15 K (cal/mol K): 25.03
Atomization energy at 0 K (kcal/mol): -1646.367125395
Atomization energy at 298.15 K (kcal/mol): -1656.7975799931
Atomization enthalpy at 298.15 K (kcal/mol): -1665.687499996
Atomization free energy at 298.15 K (kcal/mol): -1535.949386737