Molecule SMILES: O=CN1CC1CC#N
Rotational constants A, B, C (GHz): 3.56032, 1.40416, 1.12189
Dipole moment mu (Debye): 4.2555
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1017.9687
Zero-point vibrational energy (Hartree): 0.106709
Internal energy at 0 K (Hartree): -378.723847
Internal energy at 298.15 K (Hartree): -378.716085
Enthalpy at 298.15 K (Hartree): -378.715141
Free energy at 298.15 K (Hartree): -378.756802
Heat capacity at 298.15 K (cal/mol K): 26.803
Atomization energy at 0 K (kcal/mol): -1415.690424432
Atomization energy at 298.15 K (kcal/mol): -1423.262575535
Atomization enthalpy at 298.15 K (kcal/mol): -1430.967131037
Atomization free energy at 298.15 K (kcal/mol): -1322.367913461