Molecule SMILES: CC1OCC1NC(N)=O
Rotational constants A, B, C (GHz): 3.25651, 0.92132, 0.83749
Dipole moment mu (Debye): 3.5371
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1425.5318
Zero-point vibrational energy (Hartree): 0.159013
Internal energy at 0 K (Hartree): -456.367018
Internal energy at 298.15 K (Hartree): -456.35734
Enthalpy at 298.15 K (Hartree): -456.356396
Free energy at 298.15 K (Hartree): -456.402919
Heat capacity at 298.15 K (cal/mol K): 34.797
Atomization energy at 0 K (kcal/mol): -1778.076871932
Atomization energy at 298.15 K (kcal/mol): -1788.889479511
Atomization enthalpy at 298.15 K (kcal/mol): -1799.558387529
Atomization free energy at 298.15 K (kcal/mol): -1650.4779368541