Molecule SMILES: CN1C(CC#C)CC1=O
Rotational constants A, B, C (GHz): 3.39981, 1.06568, 0.85799
Dipole moment mu (Debye): 3.3554
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1321.8868
Zero-point vibrational energy (Hartree): 0.14586
Internal energy at 0 K (Hartree): -401.941375
Internal energy at 298.15 K (Hartree): -401.931889
Enthalpy at 298.15 K (Hartree): -401.930945
Free energy at 298.15 K (Hartree): -401.976159
Heat capacity at 298.15 K (cal/mol K): 33.967
Atomization energy at 0 K (kcal/mol): -1796.604702666
Atomization energy at 298.15 K (kcal/mol): -1806.6504942471
Atomization enthalpy at 298.15 K (kcal/mol): -1816.72640626
Atomization free energy at 298.15 K (kcal/mol): -1675.554451512