Molecule SMILES: CC1(CC#C)CN1C=O
Rotational constants A, B, C (GHz): 2.92635, 1.02437, 0.93671
Dipole moment mu (Debye): 3.4019
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1313.4723
Zero-point vibrational energy (Hartree): 0.14457
Internal energy at 0 K (Hartree): -401.913421
Internal energy at 298.15 K (Hartree): -401.903821
Enthalpy at 298.15 K (Hartree): -401.902876
Free energy at 298.15 K (Hartree): -401.948165
Heat capacity at 298.15 K (cal/mol K): 34.859
Atomization energy at 0 K (kcal/mol): -1779.0633160801
Atomization energy at 298.15 K (kcal/mol): -1789.0375716351
Atomization enthalpy at 298.15 K (kcal/mol): -1799.112856139
Atomization free energy at 298.15 K (kcal/mol): -1657.9879645661