Molecule SMILES: COC(CC(N)=O)C#C
Rotational constants A, B, C (GHz): 2.60797, 1.05057, 0.7777
Dipole moment mu (Debye): 4.1183
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1428.889
Zero-point vibrational energy (Hartree): 0.144699
Internal energy at 0 K (Hartree): -439.073763
Internal energy at 298.15 K (Hartree): -439.063417
Enthalpy at 298.15 K (Hartree): -439.062473
Free energy at 298.15 K (Hartree): -439.110069
Heat capacity at 298.15 K (cal/mol K): 36.64
Atomization energy at 0 K (kcal/mol): -1743.003511395
Atomization energy at 298.15 K (kcal/mol): -1752.509017727
Atomization enthalpy at 298.15 K (kcal/mol): -1762.58492974
Atomization free energy at 298.15 K (kcal/mol): -1622.652305267