Molecule SMILES: OCCC1NCC1=NO
Rotational constants A, B, C (GHz): 3.47408, 0.76509, 0.65733
Dipole moment mu (Debye): 1.724
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1669.361
Zero-point vibrational energy (Hartree): 0.158046
Internal energy at 0 K (Hartree): -456.264975
Internal energy at 298.15 K (Hartree): -456.255187
Enthalpy at 298.15 K (Hartree): -456.254243
Free energy at 298.15 K (Hartree): -456.300451
Heat capacity at 298.15 K (cal/mol K): 35.042
Atomization energy at 0 K (kcal/mol): -1714.0439710451
Atomization energy at 298.15 K (kcal/mol): -1724.787552634
Atomization enthalpy at 298.15 K (kcal/mol): -1735.456460652
Atomization free energy at 298.15 K (kcal/mol): -1586.178344642