Molecule SMILES: N=COCC1=NC=NO1
Rotational constants A, B, C (GHz): 4.2395, 0.95486, 0.86916
Dipole moment mu (Debye): 3.3678
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1289.3733
Zero-point vibrational energy (Hartree): 0.101467
Internal energy at 0 K (Hartree): -469.98958
Internal energy at 298.15 K (Hartree): -469.981638
Enthalpy at 298.15 K (Hartree): -469.980694
Free energy at 298.15 K (Hartree): -470.024404
Heat capacity at 298.15 K (cal/mol K): 26.832
Atomization energy at 0 K (kcal/mol): -1393.312198474
Atomization energy at 298.15 K (kcal/mol): -1400.770770448
Atomization enthalpy at 298.15 K (kcal/mol): -1408.474698441
Atomization free energy at 298.15 K (kcal/mol): -1298.156733714