Molecule SMILES: CN1CC1C(O)C#N
Rotational constants A, B, C (GHz): 3.79671, 1.40647, 1.12971
Dipole moment mu (Debye): 2.8073
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1039.4634
Zero-point vibrational energy (Hartree): 0.129248
Internal energy at 0 K (Hartree): -379.887539
Internal energy at 298.15 K (Hartree): -379.878992
Enthalpy at 298.15 K (Hartree): -379.878048
Free energy at 298.15 K (Hartree): -379.920781
Heat capacity at 298.15 K (cal/mol K): 30.377
Atomization energy at 0 K (kcal/mol): -1518.066007746
Atomization energy at 298.15 K (kcal/mol): -1526.922669772
Atomization enthalpy at 298.15 K (kcal/mol): -1535.813217284
Atomization free energy at 298.15 K (kcal/mol): -1411.552630086