Molecule SMILES: OCC12CN1CC2=NO
Rotational constants A, B, C (GHz): 2.14619, 1.57139, 1.00092
Dipole moment mu (Debye): 1.5571
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1168.6392
Zero-point vibrational energy (Hartree): 0.135135
Internal energy at 0 K (Hartree): -455.044107
Internal energy at 298.15 K (Hartree): -455.035459
Enthalpy at 298.15 K (Hartree): -455.034515
Free energy at 298.15 K (Hartree): -455.077658
Heat capacity at 298.15 K (cal/mol K): 32.222
Atomization energy at 0 K (kcal/mol): -1575.7899331471
Atomization energy at 298.15 K (kcal/mol): -1585.4717695081
Atomization enthalpy at 298.15 K (kcal/mol): -1594.9546855161
Atomization free energy at 298.15 K (kcal/mol): -1460.087313691