Molecule SMILES: CC1(C)NC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.87301, 1.16215, 1.06031
Dipole moment mu (Debye): 2.6092
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1227.5708
Zero-point vibrational energy (Hartree): 0.144157
Internal energy at 0 K (Hartree): -401.912
Internal energy at 298.15 K (Hartree): -401.902318
Enthalpy at 298.15 K (Hartree): -401.901373
Free energy at 298.15 K (Hartree): -401.94646
Heat capacity at 298.15 K (cal/mol K): 35.682
Atomization energy at 0 K (kcal/mol): -1778.171625791
Atomization energy at 298.15 K (kcal/mol): -1788.094425608
Atomization enthalpy at 298.15 K (kcal/mol): -1798.169710112
Atomization free energy at 298.15 K (kcal/mol): -1656.918061721