Molecule SMILES: OCCC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 4.39839, 0.82608, 0.72882
Dipole moment mu (Debye): 2.4104
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1509.9463
Zero-point vibrational energy (Hartree): 0.135946
Internal energy at 0 K (Hartree): -455.164507
Internal energy at 298.15 K (Hartree): -455.155421
Enthalpy at 298.15 K (Hartree): -455.154476
Free energy at 298.15 K (Hartree): -455.199202
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1651.3420167471
Atomization energy at 298.15 K (kcal/mol): -1660.7490041661
Atomization enthalpy at 298.15 K (kcal/mol): -1670.231292665
Atomization free energy at 298.15 K (kcal/mol): -1536.3572675871