Molecule SMILES: OC1CC1C1=CN=NO1
Rotational constants A, B, C (GHz): 3.93509, 1.19641, 1.05718
Dipole moment mu (Debye): 3.8461
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1112.3263
Zero-point vibrational energy (Hartree): 0.112203
Internal energy at 0 K (Hartree): -453.903784
Internal energy at 298.15 K (Hartree): -453.89619
Enthalpy at 298.15 K (Hartree): -453.895246
Free energy at 298.15 K (Hartree): -453.936207
Heat capacity at 298.15 K (cal/mol K): 28.665
Atomization energy at 0 K (kcal/mol): -1488.078607654
Atomization energy at 298.15 K (kcal/mol): -1496.6447330131
Atomization enthalpy at 298.15 K (kcal/mol): -1504.941657011
Atomization free energy at 298.15 K (kcal/mol): -1385.0391198181