Molecule SMILES: CC1C2C3CC2(C#N)C13
Rotational constants A, B, C (GHz): 3.04483, 1.41701, 1.10683
Dipole moment mu (Debye): 4.3027
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2969
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1121.3515
Zero-point vibrational energy (Hartree): 0.148353
Internal energy at 0 K (Hartree): -364.759154
Internal energy at 298.15 K (Hartree): -364.751504
Enthalpy at 298.15 K (Hartree): -364.75056
Free energy at 298.15 K (Hartree): -364.791168
Heat capacity at 298.15 K (cal/mol K): 29.98
Atomization energy at 0 K (kcal/mol): -1818.9352379401
Atomization energy at 298.15 K (kcal/mol): -1830.1337635541
Atomization enthalpy at 298.15 K (kcal/mol): -1840.209675567
Atomization free energy at 298.15 K (kcal/mol): -1696.4028105281