Molecule SMILES: CC1(NC1C#N)C1CO1
Rotational constants A, B, C (GHz): 3.87409, 1.04822, 0.93807
Dipole moment mu (Debye): 5.0381
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1246.3532
Zero-point vibrational energy (Hartree): 0.135185
Internal energy at 0 K (Hartree): -417.973172
Internal energy at 298.15 K (Hartree): -417.964407
Enthalpy at 298.15 K (Hartree): -417.963463
Free energy at 298.15 K (Hartree): -418.006778
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1667.953434995
Atomization energy at 298.15 K (kcal/mol): -1677.562480312
Atomization enthalpy at 298.15 K (kcal/mol): -1687.04539632
Atomization free energy at 298.15 K (kcal/mol): -1552.541352206