Molecule SMILES: CC#CC(C)NC=O
Rotational constants A, B, C (GHz): 4.67792, 0.91134, 0.81772
Dipole moment mu (Debye): 4.0456
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1410.7436
Zero-point vibrational energy (Hartree): 0.139807
Internal energy at 0 K (Hartree): -363.869608
Internal energy at 298.15 K (Hartree): -363.859706
Enthalpy at 298.15 K (Hartree): -363.858762
Free energy at 298.15 K (Hartree): -363.907117
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1655.4183152111
Atomization energy at 298.15 K (kcal/mol): -1664.3138827951
Atomization enthalpy at 298.15 K (kcal/mol): -1673.797426312
Atomization free energy at 298.15 K (kcal/mol): -1545.2051444871