Molecule SMILES: CC1COCC1(N)C#N
Rotational constants A, B, C (GHz): 2.2847, 1.49627, 1.19762
Dipole moment mu (Debye): 3.0074
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1113.9375
Zero-point vibrational energy (Hartree): 0.160063
Internal energy at 0 K (Hartree): -419.217252
Internal energy at 298.15 K (Hartree): -419.208086
Enthalpy at 298.15 K (Hartree): -419.207142
Free energy at 298.15 K (Hartree): -419.25101
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -1820.773211801
Atomization energy at 298.15 K (kcal/mol): -1831.907731497
Atomization enthalpy at 298.15 K (kcal/mol): -1842.576639515
Atomization free energy at 298.15 K (kcal/mol): -1692.085548608