Molecule SMILES: CC1NC1(C#C)C(C)=O
Rotational constants A, B, C (GHz): 2.07469, 1.5514, 1.05198
Dipole moment mu (Debye): 2.3077
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1194.072
Zero-point vibrational energy (Hartree): 0.144165
Internal energy at 0 K (Hartree): -401.918473
Internal energy at 298.15 K (Hartree): -401.908628
Enthalpy at 298.15 K (Hartree): -401.907683
Free energy at 298.15 K (Hartree): -401.953064
Heat capacity at 298.15 K (cal/mol K): 35.895
Atomization energy at 0 K (kcal/mol): -1782.233491548
Atomization energy at 298.15 K (kcal/mol): -1792.0540073981
Atomization enthalpy at 298.15 K (kcal/mol): -1802.129291902
Atomization free energy at 298.15 K (kcal/mol): -1661.062131157