Molecule SMILES: CCC1C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.50807, 1.25398, 0.98468
Dipole moment mu (Debye): 4.2423
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.3015
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1277.7362
Zero-point vibrational energy (Hartree): 0.172045
Internal energy at 0 K (Hartree): -365.985529
Internal energy at 298.15 K (Hartree): -365.977002
Enthalpy at 298.15 K (Hartree): -365.976058
Free energy at 298.15 K (Hartree): -366.019056
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1960.644967901
Atomization energy at 298.15 K (kcal/mol): -1973.0702736101
Atomization enthalpy at 298.15 K (kcal/mol): -1984.332177633
Atomization free energy at 298.15 K (kcal/mol): -1825.6909998341