Molecule SMILES: CC1OC(C#N)C1=NO
Rotational constants A, B, C (GHz): 1.8541, 1.63675, 1.05437
Dipole moment mu (Debye): 3.9894
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1149.4993
Zero-point vibrational energy (Hartree): 0.110436
Internal energy at 0 K (Hartree): -453.886208
Internal energy at 298.15 K (Hartree): -453.877301
Enthalpy at 298.15 K (Hartree): -453.876357
Free energy at 298.15 K (Hartree): -453.920367
Heat capacity at 298.15 K (cal/mol K): 31.518
Atomization energy at 0 K (kcal/mol): -1477.0495094701
Atomization energy at 298.15 K (kcal/mol): -1484.791715512
Atomization enthalpy at 298.15 K (kcal/mol): -1493.08863951
Atomization free energy at 298.15 K (kcal/mol): -1375.099377258