Molecule SMILES: CC1CC2(C)CC12C#N
Rotational constants A, B, C (GHz): 1.90005, 1.72636, 1.10596
Dipole moment mu (Debye): 4.3721
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1184.6996
Zero-point vibrational energy (Hartree): 0.170486
Internal energy at 0 K (Hartree): -366.018582
Internal energy at 298.15 K (Hartree): -366.009443
Enthalpy at 298.15 K (Hartree): -366.008499
Free energy at 298.15 K (Hartree): -366.052069
Heat capacity at 298.15 K (cal/mol K): 34.638
Atomization energy at 0 K (kcal/mol): -1981.386022878
Atomization energy at 298.15 K (kcal/mol): -1993.4272930791
Atomization enthalpy at 298.15 K (kcal/mol): -2004.689197102
Atomization free energy at 298.15 K (kcal/mol): -1846.4069544511