Molecule SMILES: CC1(C)C2CC2C1C#N
Rotational constants A, B, C (GHz): 2.19625, 1.59803, 1.27022
Dipole moment mu (Debye): 4.2518
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1103.2946
Zero-point vibrational energy (Hartree): 0.170523
Internal energy at 0 K (Hartree): -366.009042
Internal energy at 298.15 K (Hartree): -366.000203
Enthalpy at 298.15 K (Hartree): -365.999259
Free energy at 298.15 K (Hartree): -366.042017
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -1975.3995870181
Atomization energy at 298.15 K (kcal/mol): -1987.6291099191
Atomization enthalpy at 298.15 K (kcal/mol): -1998.891013942
Atomization free energy at 298.15 K (kcal/mol): -1840.0992339831