Molecule SMILES: C1CNC(=O)CC1=NO
Rotational constants A, B, C (GHz): 2.65087, 1.28594, 0.91519
Dipole moment mu (Debye): 3.453
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1229.6722
Zero-point vibrational energy (Hartree): 0.137214
Internal energy at 0 K (Hartree): -455.153273
Internal energy at 298.15 K (Hartree): -455.14491
Enthalpy at 298.15 K (Hartree): -455.143965
Free energy at 298.15 K (Hartree): -455.186934
Heat capacity at 298.15 K (cal/mol K): 31.244
Atomization energy at 0 K (kcal/mol): -1644.292580641
Atomization energy at 298.15 K (kcal/mol): -1654.153257067
Atomization enthalpy at 298.15 K (kcal/mol): -1663.635545566
Atomization free energy at 298.15 K (kcal/mol): -1528.658987175