Molecule SMILES: CC1CCC2(OC12)C#N
Rotational constants A, B, C (GHz): 3.8838, 1.15066, 1.00728
Dipole moment mu (Debye): 4.5158
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1203.4629
Zero-point vibrational energy (Hartree): 0.148216
Internal energy at 0 K (Hartree): -401.965408
Internal energy at 298.15 K (Hartree): -401.957212
Enthalpy at 298.15 K (Hartree): -401.956268
Free energy at 298.15 K (Hartree): -401.998066
Heat capacity at 298.15 K (cal/mol K): 31.216
Atomization energy at 0 K (kcal/mol): -1811.6856264631
Atomization energy at 298.15 K (kcal/mol): -1822.5409046541
Atomization enthalpy at 298.15 K (kcal/mol): -1832.616816667
Atomization free energy at 298.15 K (kcal/mol): -1689.3012911751