Molecule SMILES: NC1=NCC(=NO)C1O
Rotational constants A, B, C (GHz): 3.23101, 1.23312, 0.92473
Dipole moment mu (Debye): 1.741
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1201.8122
Zero-point vibrational energy (Hartree): 0.12417
Internal energy at 0 K (Hartree): -471.174234
Internal energy at 298.15 K (Hartree): -471.165363
Enthalpy at 298.15 K (Hartree): -471.164419
Free energy at 298.15 K (Hartree): -471.207998
Heat capacity at 298.15 K (cal/mol K): 32.821
Atomization energy at 0 K (kcal/mol): -1508.841625446
Atomization energy at 298.15 K (kcal/mol): -1517.494347047
Atomization enthalpy at 298.15 K (kcal/mol): -1526.38426705
Atomization free energy at 298.15 K (kcal/mol): -1399.650039374