Molecule SMILES: OCC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 7.01974, 1.3206, 1.12107
Dipole moment mu (Debye): 1.4831
Isotropic polarizability alpha (Bohr^3): 53.66
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 971.547
Zero-point vibrational energy (Hartree): 0.083242
Internal energy at 0 K (Hartree): -451.773511
Internal energy at 298.15 K (Hartree): -451.766442
Enthalpy at 298.15 K (Hartree): -451.765498
Free energy at 298.15 K (Hartree): -451.805262
Heat capacity at 298.15 K (cal/mol K): 24.891
Atomization energy at 0 K (kcal/mol): -1173.845945796
Atomization energy at 298.15 K (kcal/mol): -1180.07460013
Atomization enthalpy at 298.15 K (kcal/mol): -1186.593163622
Atomization free energy at 298.15 K (kcal/mol): -1092.626828417