Molecule SMILES: C1C(CN1CCC#N)O
Rotational constants A, B, C (GHz): 6.32696, 0.63199, 0.61135
Dipole moment mu (Debye): 2.794
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1769.4147
Zero-point vibrational energy (Hartree): 0.158928
Internal energy at 0 K (Hartree): -419.189672
Internal energy at 298.15 K (Hartree): -419.180378
Enthalpy at 298.15 K (Hartree): -419.179434
Free energy at 298.15 K (Hartree): -419.224783
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -1803.466513581
Atomization energy at 298.15 K (kcal/mol): -1814.520712125
Atomization enthalpy at 298.15 K (kcal/mol): -1825.189620143
Atomization free energy at 298.15 K (kcal/mol): -1675.6278700651