Molecule SMILES: O=CN1CC1C#N
Rotational constants A, B, C (GHz): 4.86435, 2.09042, 1.6659
Dipole moment mu (Debye): 3.6354
Isotropic polarizability alpha (Bohr^3): 53.08
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 707.8148
Zero-point vibrational energy (Hartree): 0.078152
Internal energy at 0 K (Hartree): -339.431092
Internal energy at 298.15 K (Hartree): -339.424612
Enthalpy at 298.15 K (Hartree): -339.423668
Free energy at 298.15 K (Hartree): -339.46188
Heat capacity at 298.15 K (cal/mol K): 21.987
Atomization energy at 0 K (kcal/mol): -1136.174697999
Atomization energy at 298.15 K (kcal/mol): -1141.885029899
Atomization enthalpy at 298.15 K (kcal/mol): -1147.811224895
Atomization free energy at 298.15 K (kcal/mol): -1063.990455202