Molecule SMILES: CC1CNC(=O)C1=NO
Rotational constants A, B, C (GHz): 2.1835, 1.67972, 0.98296
Dipole moment mu (Debye): 3.7233
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1167.8043
Zero-point vibrational energy (Hartree): 0.136349
Internal energy at 0 K (Hartree): -455.144805
Internal energy at 298.15 K (Hartree): -455.136109
Enthalpy at 298.15 K (Hartree): -455.135165
Free energy at 298.15 K (Hartree): -455.178349
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1638.9788344291
Atomization energy at 298.15 K (kcal/mol): -1648.630550358
Atomization enthalpy at 298.15 K (kcal/mol): -1658.113466366
Atomization free energy at 298.15 K (kcal/mol): -1523.27182241