Molecule SMILES: CC1C(C#N)C1(C)C
Rotational constants A, B, C (GHz): 2.69734, 1.67215, 1.42545
Dipole moment mu (Debye): 4.2762
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1000.1125
Zero-point vibrational energy (Hartree): 0.1639
Internal energy at 0 K (Hartree): -327.947219
Internal energy at 298.15 K (Hartree): -327.938038
Enthalpy at 298.15 K (Hartree): -327.937094
Free energy at 298.15 K (Hartree): -327.980383
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1840.4531490591
Atomization energy at 298.15 K (kcal/mol): -1851.5788836291
Atomization enthalpy at 298.15 K (kcal/mol): -1862.248419156
Atomization free energy at 298.15 K (kcal/mol): -1714.3985136301