Molecule SMILES: CC1CC(N)C(O1)C#N
Rotational constants A, B, C (GHz): 2.18451, 1.45568, 1.08567
Dipole moment mu (Debye): 4.4725
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1182.3703
Zero-point vibrational energy (Hartree): 0.160049
Internal energy at 0 K (Hartree): -419.222487
Internal energy at 298.15 K (Hartree): -419.213338
Enthalpy at 298.15 K (Hartree): -419.212393
Free energy at 298.15 K (Hartree): -419.257259
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1824.058221416
Atomization energy at 298.15 K (kcal/mol): -1835.2034087651
Atomization enthalpy at 298.15 K (kcal/mol): -1845.8716892741
Atomization free energy at 298.15 K (kcal/mol): -1696.006852349