Molecule SMILES: CC1CC(OC1=N)C#N
Rotational constants A, B, C (GHz): 2.85434, 1.25529, 1.03477
Dipole moment mu (Debye): 3.4962
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1181.6221
Zero-point vibrational energy (Hartree): 0.136769
Internal energy at 0 K (Hartree): -418.04576
Internal energy at 298.15 K (Hartree): -418.037356
Enthalpy at 298.15 K (Hartree): -418.036412
Free energy at 298.15 K (Hartree): -418.079191
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1713.503058287
Atomization energy at 298.15 K (kcal/mol): -1723.338634353
Atomization enthalpy at 298.15 K (kcal/mol): -1732.821550361
Atomization free energy at 298.15 K (kcal/mol): -1597.981161423