Molecule SMILES: CC1(CCC(=N)O1)C#N
Rotational constants A, B, C (GHz): 2.59899, 1.3163, 1.23758
Dipole moment mu (Debye): 3.87
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1106.7316
Zero-point vibrational energy (Hartree): 0.136127
Internal energy at 0 K (Hartree): -418.050016
Internal energy at 298.15 K (Hartree): -418.041589
Enthalpy at 298.15 K (Hartree): -418.040644
Free energy at 298.15 K (Hartree): -418.083125
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1716.1737365911
Atomization energy at 298.15 K (kcal/mol): -1725.99487995
Atomization enthalpy at 298.15 K (kcal/mol): -1735.477168449
Atomization free energy at 298.15 K (kcal/mol): -1600.4497818291