Molecule SMILES: CC12CC(C1)C(C2)C#N
Rotational constants A, B, C (GHz): 3.51619, 1.19565, 1.11218
Dipole moment mu (Debye): 4.3127
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.304
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1172.0922
Zero-point vibrational energy (Hartree): 0.172986
Internal energy at 0 K (Hartree): -366.031952
Internal energy at 298.15 K (Hartree): -366.02399
Enthalpy at 298.15 K (Hartree): -366.023046
Free energy at 298.15 K (Hartree): -366.06417
Heat capacity at 298.15 K (cal/mol K): 31.75
Atomization energy at 0 K (kcal/mol): -1989.7758182081
Atomization energy at 298.15 K (kcal/mol): -2002.5556665021
Atomization enthalpy at 298.15 K (kcal/mol): -2013.817570525
Atomization free energy at 298.15 K (kcal/mol): -1854.0004408601