Molecule SMILES: CN1CC(=NO)C(=O)C1
Rotational constants A, B, C (GHz): 2.78712, 1.32441, 1.04376
Dipole moment mu (Debye): 2.0956
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1415
Electronic spatial extent r2 (Bohr^2): 1162.5866
Zero-point vibrational energy (Hartree): 0.135181
Internal energy at 0 K (Hartree): -455.100973
Internal energy at 298.15 K (Hartree): -455.092369
Enthalpy at 298.15 K (Hartree): -455.091424
Free energy at 298.15 K (Hartree): -455.134451
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1611.4738599411
Atomization energy at 298.15 K (kcal/mol): -1621.183306698
Atomization enthalpy at 298.15 K (kcal/mol): -1630.665595197
Atomization free energy at 298.15 K (kcal/mol): -1495.725432328