Molecule SMILES: CC1(C)OCC1(N)C#N
Rotational constants A, B, C (GHz): 2.23553, 1.48745, 1.34682
Dipole moment mu (Debye): 3.645
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1084.7733
Zero-point vibrational energy (Hartree): 0.157321
Internal energy at 0 K (Hartree): -419.201265
Internal energy at 298.15 K (Hartree): -419.191522
Enthalpy at 298.15 K (Hartree): -419.190578
Free energy at 298.15 K (Hartree): -419.235407
Heat capacity at 298.15 K (cal/mol K): 36.239
Atomization energy at 0 K (kcal/mol): -1810.741225418
Atomization energy at 298.15 K (kcal/mol): -1821.513672421
Atomization enthalpy at 298.15 K (kcal/mol): -1832.182580439
Atomization free energy at 298.15 K (kcal/mol): -1682.294525681