Molecule SMILES: C#CC(C#C)NC=O
Rotational constants A, B, C (GHz): 2.55934, 1.61244, 1.10203
Dipole moment mu (Debye): 3.3089
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1041.0245
Zero-point vibrational energy (Hartree): 0.092482
Internal energy at 0 K (Hartree): -361.40434
Internal energy at 298.15 K (Hartree): -361.395776
Enthalpy at 298.15 K (Hartree): -361.394832
Free energy at 298.15 K (Hartree): -361.438124
Heat capacity at 298.15 K (cal/mol K): 29.975
Atomization energy at 0 K (kcal/mol): -1364.143697627
Atomization energy at 298.15 K (kcal/mol): -1370.3246612771
Atomization enthalpy at 298.15 K (kcal/mol): -1377.436220774
Atomization free energy at 298.15 K (kcal/mol): -1278.334979422