Molecule SMILES: CC1CC(O1)C(N)C#N
Rotational constants A, B, C (GHz): 2.78762, 1.16109, 0.98894
Dipole moment mu (Debye): 2.5822
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1272.6147
Zero-point vibrational energy (Hartree): 0.159188
Internal energy at 0 K (Hartree): -419.20288
Internal energy at 298.15 K (Hartree): -419.193459
Enthalpy at 298.15 K (Hartree): -419.192515
Free energy at 298.15 K (Hartree): -419.237564
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -1811.7546524531
Atomization energy at 298.15 K (kcal/mol): -1822.729157354
Atomization enthalpy at 298.15 K (kcal/mol): -1833.3980653721
Atomization free energy at 298.15 K (kcal/mol): -1683.6480625941