Molecule SMILES: CN1CC(C=O)C1C#C
Rotational constants A, B, C (GHz): 2.08435, 1.44745, 0.93206
Dipole moment mu (Debye): 3.0982
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1259.878
Zero-point vibrational energy (Hartree): 0.14483
Internal energy at 0 K (Hartree): -401.891808
Internal energy at 298.15 K (Hartree): -401.882414
Enthalpy at 298.15 K (Hartree): -401.88147
Free energy at 298.15 K (Hartree): -401.926431
Heat capacity at 298.15 K (cal/mol K): 33.838
Atomization energy at 0 K (kcal/mol): -1765.500964063
Atomization energy at 298.15 K (kcal/mol): -1775.604486472
Atomization enthalpy at 298.15 K (kcal/mol): -1785.680398485
Atomization free energy at 298.15 K (kcal/mol): -1644.34968396