Molecule SMILES: CC#CC(=O)NC(C)C
Rotational constants A, B, C (GHz): 3.55758, 0.68609, 0.632
Dipole moment mu (Debye): 3.8612
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1876.9528
Zero-point vibrational energy (Hartree): 0.167774
Internal energy at 0 K (Hartree): -403.167917
Internal energy at 298.15 K (Hartree): -403.156578
Enthalpy at 298.15 K (Hartree): -403.155634
Free energy at 298.15 K (Hartree): -403.207261
Heat capacity at 298.15 K (cal/mol K): 38.538
Atomization energy at 0 K (kcal/mol): -1938.41922663
Atomization energy at 298.15 K (kcal/mol): -1949.0793495221
Atomization enthalpy at 298.15 K (kcal/mol): -1960.341253545
Atomization free energy at 298.15 K (kcal/mol): -1806.8594547441