Molecule SMILES: CC(C#C)(C#C)NC=O
Rotational constants A, B, C (GHz): 2.31149, 1.34038, 1.09506
Dipole moment mu (Debye): 3.2159
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1159.3755
Zero-point vibrational energy (Hartree): 0.119935
Internal energy at 0 K (Hartree): -400.692204
Internal energy at 298.15 K (Hartree): -400.682241
Enthalpy at 298.15 K (Hartree): -400.681297
Free energy at 298.15 K (Hartree): -400.726784
Heat capacity at 298.15 K (cal/mol K): 36.164
Atomization energy at 0 K (kcal/mol): -1640.590277541
Atomization energy at 298.15 K (kcal/mol): -1648.559641841
Atomization enthalpy at 298.15 K (kcal/mol): -1657.449561844
Atomization free energy at 298.15 K (kcal/mol): -1532.782976323