Molecule SMILES: CC(N)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.86526, 1.91766, 1.34656
Dipole moment mu (Debye): 3.7971
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 928.8814
Zero-point vibrational energy (Hartree): 0.129713
Internal energy at 0 K (Hartree): -379.904434
Internal energy at 298.15 K (Hartree): -379.89604
Enthalpy at 298.15 K (Hartree): -379.895096
Free energy at 298.15 K (Hartree): -379.937074
Heat capacity at 298.15 K (cal/mol K): 30.658
Atomization energy at 0 K (kcal/mol): -1528.667772301
Atomization energy at 298.15 K (kcal/mol): -1537.6204432041
Atomization enthalpy at 298.15 K (kcal/mol): -1546.510990716
Atomization free energy at 298.15 K (kcal/mol): -1421.776634223