Molecule SMILES: CC1(N)C(OC1=O)C#N
Rotational constants A, B, C (GHz): 2.45617, 1.42968, 1.18183
Dipole moment mu (Debye): 3.8026
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1071.344
Zero-point vibrational energy (Hartree): 0.111622
Internal energy at 0 K (Hartree): -453.971639
Internal energy at 298.15 K (Hartree): -453.962828
Enthalpy at 298.15 K (Hartree): -453.961883
Free energy at 298.15 K (Hartree): -454.005168
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1530.658230849
Atomization energy at 298.15 K (kcal/mol): -1538.460677755
Atomization enthalpy at 298.15 K (kcal/mol): -1546.756974244
Atomization free energy at 298.15 K (kcal/mol): -1428.312767967