Molecule SMILES: OC1C2CCC1(N2)C#N
Rotational constants A, B, C (GHz): 2.70957, 1.49978, 1.31075
Dipole moment mu (Debye): 3.4095
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1018.3163
Zero-point vibrational energy (Hartree): 0.138266
Internal energy at 0 K (Hartree): -417.994708
Internal energy at 298.15 K (Hartree): -417.987084
Enthalpy at 298.15 K (Hartree): -417.98614
Free energy at 298.15 K (Hartree): -418.026586
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1681.4674688191
Atomization energy at 298.15 K (kcal/mol): -1691.792501905
Atomization enthalpy at 298.15 K (kcal/mol): -1701.275417913
Atomization free energy at 298.15 K (kcal/mol): -1564.971050478