Molecule SMILES: CC1CC2C(CC#N)N12
Rotational constants A, B, C (GHz): 2.78101, 1.2903, 1.05234
Dipole moment mu (Debye): 4.6851
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1183.3079
Zero-point vibrational energy (Hartree): 0.159755
Internal energy at 0 K (Hartree): -382.035235
Internal energy at 298.15 K (Hartree): -382.026622
Enthalpy at 298.15 K (Hartree): -382.025678
Free energy at 298.15 K (Hartree): -382.068725
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1843.2317589111
Atomization energy at 298.15 K (kcal/mol): -1854.7139185931
Atomization enthalpy at 298.15 K (kcal/mol): -1865.382826611
Atomization free energy at 298.15 K (kcal/mol): -1714.631946978