Molecule SMILES: CN1CC(=NO)C1C=O
Rotational constants A, B, C (GHz): 1.97376, 1.35764, 0.84706
Dipole moment mu (Debye): 2.9995
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1327.0371
Zero-point vibrational energy (Hartree): 0.132833
Internal energy at 0 K (Hartree): -455.073302
Internal energy at 298.15 K (Hartree): -455.063887
Enthalpy at 298.15 K (Hartree): -455.062943
Free energy at 298.15 K (Hartree): -455.108252
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1594.110058402
Atomization energy at 298.15 K (kcal/mol): -1603.31059536
Atomization enthalpy at 298.15 K (kcal/mol): -1612.793511368
Atomization free energy at 298.15 K (kcal/mol): -1479.285324037