Molecule SMILES: CC1CC1C1CN=CO1
Rotational constants A, B, C (GHz): 3.51323, 1.15352, 1.03237
Dipole moment mu (Debye): 1.72
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1230.0309
Zero-point vibrational energy (Hartree): 0.172323
Internal energy at 0 K (Hartree): -403.151736
Internal energy at 298.15 K (Hartree): -403.143229
Enthalpy at 298.15 K (Hartree): -403.142284
Free energy at 298.15 K (Hartree): -403.185588
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -1928.2655035011
Atomization energy at 298.15 K (kcal/mol): -1940.7027318811
Atomization enthalpy at 298.15 K (kcal/mol): -1951.964008395
Atomization free energy at 298.15 K (kcal/mol): -1793.2594521871