Molecule SMILES: O=CN1CCC1CC#N
Rotational constants A, B, C (GHz): 2.25043, 1.30392, 0.86485
Dipole moment mu (Debye): 6.0406
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1287.8444
Zero-point vibrational energy (Hartree): 0.136167
Internal energy at 0 K (Hartree): -418.032168
Internal energy at 298.15 K (Hartree): -418.023323
Enthalpy at 298.15 K (Hartree): -418.022378
Free energy at 298.15 K (Hartree): -418.066891
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1704.9739559591
Atomization energy at 298.15 K (kcal/mol): -1714.532800556
Atomization enthalpy at 298.15 K (kcal/mol): -1724.015089055
Atomization free energy at 298.15 K (kcal/mol): -1590.262800723