Molecule SMILES: CC1CC1(C)OCC#N
Rotational constants A, B, C (GHz): 3.1725, 0.99767, 0.88968
Dipole moment mu (Debye): 3.426
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1383.3728
Zero-point vibrational energy (Hartree): 0.168334
Internal energy at 0 K (Hartree): -403.140696
Internal energy at 298.15 K (Hartree): -403.130611
Enthalpy at 298.15 K (Hartree): -403.129667
Free energy at 298.15 K (Hartree): -403.176733
Heat capacity at 298.15 K (cal/mol K): 36.433
Atomization energy at 0 K (kcal/mol): -1921.3378041411
Atomization energy at 298.15 K (kcal/mol): -1932.7848233191
Atomization enthalpy at 298.15 K (kcal/mol): -1944.046727342
Atomization free energy at 298.15 K (kcal/mol): -1787.7028599921