Molecule SMILES: CC1CC1N=C(N)C#N
Rotational constants A, B, C (GHz): 3.18785, 0.88987, 0.78759
Dipole moment mu (Debye): 4.8736
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1486.5403
Zero-point vibrational energy (Hartree): 0.146641
Internal energy at 0 K (Hartree): -398.130583
Internal energy at 298.15 K (Hartree): -398.120927
Enthalpy at 298.15 K (Hartree): -398.119983
Free energy at 298.15 K (Hartree): -398.165867
Heat capacity at 298.15 K (cal/mol K): 35.012
Atomization energy at 0 K (kcal/mol): -1754.459315699
Atomization energy at 298.15 K (kcal/mol): -1764.397803241
Atomization enthalpy at 298.15 K (kcal/mol): -1774.473715254
Atomization free energy at 298.15 K (kcal/mol): -1633.362628879