Molecule SMILES: CC1C(C)C1NCC#N
Rotational constants A, B, C (GHz): 2.73374, 1.09806, 0.90714
Dipole moment mu (Debye): 2.9362
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1356.4951
Zero-point vibrational energy (Hartree): 0.181825
Internal energy at 0 K (Hartree): -383.259127
Internal energy at 298.15 K (Hartree): -383.248884
Enthalpy at 298.15 K (Hartree): -383.247939
Free energy at 298.15 K (Hartree): -383.294785
Heat capacity at 298.15 K (cal/mol K): 36.929
Atomization energy at 0 K (kcal/mol): -1983.383384025
Atomization energy at 298.15 K (kcal/mol): -1995.619809525
Atomization enthalpy at 298.15 K (kcal/mol): -2007.474082044
Atomization free energy at 298.15 K (kcal/mol): -1842.7730498321