Molecule SMILES: NC1C2CC2C1(O)C#N
Rotational constants A, B, C (GHz): 2.50476, 1.46216, 1.29135
Dipole moment mu (Debye): 3.2755
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1050.2972
Zero-point vibrational energy (Hartree): 0.136111
Internal energy at 0 K (Hartree): -417.979713
Internal energy at 298.15 K (Hartree): -417.97113
Enthalpy at 298.15 K (Hartree): -417.970185
Free energy at 298.15 K (Hartree): -418.012534
Heat capacity at 298.15 K (cal/mol K): 32.769
Atomization energy at 0 K (kcal/mol): -1672.057971364
Atomization energy at 298.15 K (kcal/mol): -1681.7812233191
Atomization enthalpy at 298.15 K (kcal/mol): -1691.263511818
Atomization free energy at 298.15 K (kcal/mol): -1556.1532940101