Molecule SMILES: CC1C2OC1C2=NO
Rotational constants A, B, C (GHz): 5.54604, 1.30508, 1.26109
Dipole moment mu (Debye): 1.7254
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 989.8258
Zero-point vibrational energy (Hartree): 0.117175
Internal energy at 0 K (Hartree): -399.668736
Internal energy at 298.15 K (Hartree): -399.661333
Enthalpy at 298.15 K (Hartree): -399.660388
Free energy at 298.15 K (Hartree): -399.700241
Heat capacity at 298.15 K (cal/mol K): 27.902
Atomization energy at 0 K (kcal/mol): -1393.0360945141
Atomization energy at 298.15 K (kcal/mol): -1401.722074092
Atomization enthalpy at 298.15 K (kcal/mol): -1410.01899809
Atomization free energy at 298.15 K (kcal/mol): -1292.170297854