Molecule SMILES: CC(C)(CC#C)NC=O
Rotational constants A, B, C (GHz): 3.93337, 0.89181, 0.86696
Dipole moment mu (Debye): 3.3706
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1396.9978
Zero-point vibrational energy (Hartree): 0.167439
Internal energy at 0 K (Hartree): -403.148737
Internal energy at 298.15 K (Hartree): -403.138162
Enthalpy at 298.15 K (Hartree): -403.137218
Free energy at 298.15 K (Hartree): -403.184002
Heat capacity at 298.15 K (cal/mol K): 38.727
Atomization energy at 0 K (kcal/mol): -1926.38360401
Atomization energy at 298.15 K (kcal/mol): -1937.5231437781
Atomization enthalpy at 298.15 K (kcal/mol): -1948.785047801
Atomization free energy at 298.15 K (kcal/mol): -1792.2642229131