Molecule SMILES: CC1(CC1C1CO1)C#N
Rotational constants A, B, C (GHz): 3.97919, 1.0008, 0.91976
Dipole moment mu (Debye): 3.9818
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1287.7576
Zero-point vibrational energy (Hartree): 0.146778
Internal energy at 0 K (Hartree): -401.931019
Internal energy at 298.15 K (Hartree): -401.922142
Enthalpy at 298.15 K (Hartree): -401.921198
Free energy at 298.15 K (Hartree): -401.964687
Heat capacity at 298.15 K (cal/mol K): 32.687
Atomization energy at 0 K (kcal/mol): -1790.1062194621
Atomization energy at 298.15 K (kcal/mol): -1800.5341640241
Atomization enthalpy at 298.15 K (kcal/mol): -1810.610076037
Atomization free energy at 298.15 K (kcal/mol): -1668.3556682641