Molecule SMILES: CC(C)(C#C)NC=O
Rotational constants A, B, C (GHz): 3.78305, 1.3778, 1.2933
Dipole moment mu (Debye): 3.1628
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1007.9554
Zero-point vibrational energy (Hartree): 0.139255
Internal energy at 0 K (Hartree): -363.858059
Internal energy at 298.15 K (Hartree): -363.848843
Enthalpy at 298.15 K (Hartree): -363.847899
Free energy at 298.15 K (Hartree): -363.89126
Heat capacity at 298.15 K (cal/mol K): 33.75
Atomization energy at 0 K (kcal/mol): -1648.1712137701
Atomization energy at 298.15 K (kcal/mol): -1657.497252528
Atomization enthalpy at 298.15 K (kcal/mol): -1666.980796045
Atomization free energy at 298.15 K (kcal/mol): -1535.254734274