Molecule SMILES: OCC1NC=CC1=NO
Rotational constants A, B, C (GHz): 2.75184, 1.20632, 0.89457
Dipole moment mu (Debye): 1.4263
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.1889
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1261.6528
Zero-point vibrational energy (Hartree): 0.136469
Internal energy at 0 K (Hartree): -455.107361
Internal energy at 298.15 K (Hartree): -455.098697
Enthalpy at 298.15 K (Hartree): -455.097753
Free energy at 298.15 K (Hartree): -455.140805
Heat capacity at 298.15 K (cal/mol K): 32.427
Atomization energy at 0 K (kcal/mol): -1615.4823874331
Atomization energy at 298.15 K (kcal/mol): -1625.15418365
Atomization enthalpy at 298.15 K (kcal/mol): -1634.637099658
Atomization free energy at 298.15 K (kcal/mol): -1499.7126245141