Molecule SMILES: O=CN1C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.68525, 1.45141, 1.10716
Dipole moment mu (Debye): 3.7502
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1074.0785
Zero-point vibrational energy (Hartree): 0.112832
Internal energy at 0 K (Hartree): -416.764698
Internal energy at 298.15 K (Hartree): -416.75714
Enthalpy at 298.15 K (Hartree): -416.756196
Free energy at 298.15 K (Hartree): -416.79707
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1537.4767436431
Atomization energy at 298.15 K (kcal/mol): -1546.0660868351
Atomization enthalpy at 298.15 K (kcal/mol): -1554.363010833
Atomization free energy at 298.15 K (kcal/mol): -1434.66127652