Molecule SMILES: NC(=O)C1CC1C#N
Rotational constants A, B, C (GHz): 3.21787, 1.67511, 1.36993
Dipole moment mu (Debye): 6.3442
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 913.4036
Zero-point vibrational energy (Hartree): 0.107458
Internal energy at 0 K (Hartree): -378.757932
Internal energy at 298.15 K (Hartree): -378.750055
Enthalpy at 298.15 K (Hartree): -378.749111
Free energy at 298.15 K (Hartree): -378.790634
Heat capacity at 298.15 K (cal/mol K): 28.256
Atomization energy at 0 K (kcal/mol): -1437.079068697
Atomization energy at 298.15 K (kcal/mol): -1444.579056265
Atomization enthalpy at 298.15 K (kcal/mol): -1452.283611767
Atomization free energy at 298.15 K (kcal/mol): -1343.597797949