Molecule SMILES: C1CNC(=O)C1=NO
Rotational constants A, B, C (GHz): 3.5636, 1.90781, 1.27398
Dipole moment mu (Debye): 3.723
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 897.6932
Zero-point vibrational energy (Hartree): 0.108397
Internal energy at 0 K (Hartree): -415.853652
Internal energy at 298.15 K (Hartree): -415.8464
Enthalpy at 298.15 K (Hartree): -415.845456
Free energy at 298.15 K (Hartree): -415.885393
Heat capacity at 298.15 K (cal/mol K): 26.545
Atomization energy at 0 K (kcal/mol): -1360.468377414
Atomization energy at 298.15 K (kcal/mol): -1368.359930598
Atomization enthalpy at 298.15 K (kcal/mol): -1376.0644861
Atomization free energy at 298.15 K (kcal/mol): -1266.1280468451