Molecule SMILES: CN1CC=CC1=O
Rotational constants A, B, C (GHz): 4.0004, 3.23797, 1.8306
Dipole moment mu (Debye): 4.0357
Isotropic polarizability alpha (Bohr^3): 60.21
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 673.5102
Zero-point vibrational energy (Hartree): 0.114653
Internal energy at 0 K (Hartree): -324.624537
Internal energy at 298.15 K (Hartree): -324.618041
Enthalpy at 298.15 K (Hartree): -324.617097
Free energy at 298.15 K (Hartree): -324.654915
Heat capacity at 298.15 K (cal/mol K): 23.354
Atomization energy at 0 K (kcal/mol): -1405.824727934
Atomization energy at 298.15 K (kcal/mol): -1414.191305431
Atomization enthalpy at 298.15 K (kcal/mol): -1421.896488442
Atomization free energy at 298.15 K (kcal/mol): -1313.634870708