Molecule SMILES: O=CC(=O)N1CC1C#C
Rotational constants A, B, C (GHz): 2.92324, 1.23131, 1.02038
Dipole moment mu (Debye): 2.079
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0847
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1149.8733
Zero-point vibrational energy (Hartree): 0.097793
Internal energy at 0 K (Hartree): -436.641253
Internal energy at 298.15 K (Hartree): -436.632467
Enthalpy at 298.15 K (Hartree): -436.631523
Free energy at 298.15 K (Hartree): -436.675407
Heat capacity at 298.15 K (cal/mol K): 30.761
Atomization energy at 0 K (kcal/mol): -1472.284833633
Atomization energy at 298.15 K (kcal/mol): -1479.215043029
Atomization enthalpy at 298.15 K (kcal/mol): -1486.918971022
Atomization free energy at 298.15 K (kcal/mol): -1377.325151681