Molecule SMILES: CC1CC(C)=CC11CN1
Rotational constants A, B, C (GHz): 2.60584, 1.33957, 0.98066
Dipole moment mu (Debye): 1.827
Isotropic polarizability alpha (Bohr^3): 89.85
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1291.8395
Zero-point vibrational energy (Hartree): 0.194655
Internal energy at 0 K (Hartree): -367.212083
Internal energy at 298.15 K (Hartree): -367.203049
Enthalpy at 298.15 K (Hartree): -367.202105
Free energy at 298.15 K (Hartree): -367.245438
Heat capacity at 298.15 K (cal/mol K): 35.321
Atomization energy at 0 K (kcal/mol): -2102.4670219731
Atomization energy at 298.15 K (kcal/mol): -2116.3512861071
Atomization enthalpy at 298.15 K (kcal/mol): -2128.79918214
Atomization free energy at 298.15 K (kcal/mol): -1954.0341605861