Molecule SMILES: CC1CC(N)(CO1)C#N
Rotational constants A, B, C (GHz): 2.69091, 1.22231, 1.12281
Dipole moment mu (Debye): 3.1606
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1194.1176
Zero-point vibrational energy (Hartree): 0.159735
Internal energy at 0 K (Hartree): -419.223506
Internal energy at 298.15 K (Hartree): -419.21428
Enthalpy at 298.15 K (Hartree): -419.213336
Free energy at 298.15 K (Hartree): -419.257836
Heat capacity at 298.15 K (cal/mol K): 34.08
Atomization energy at 0 K (kcal/mol): -1824.697653087
Atomization energy at 298.15 K (kcal/mol): -1835.794522243
Atomization enthalpy at 298.15 K (kcal/mol): -1846.4634302611
Atomization free energy at 298.15 K (kcal/mol): -1696.368925042