Molecule SMILES: CC(CO)(NC=O)C#C
Rotational constants A, B, C (GHz): 2.31146, 1.28767, 1.11221
Dipole moment mu (Debye): 2.0768
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1180.4691
Zero-point vibrational energy (Hartree): 0.144084
Internal energy at 0 K (Hartree): -439.066154
Internal energy at 298.15 K (Hartree): -439.055617
Enthalpy at 298.15 K (Hartree): -439.054673
Free energy at 298.15 K (Hartree): -439.101577
Heat capacity at 298.15 K (cal/mol K): 37.48
Atomization energy at 0 K (kcal/mol): -1738.228795414
Atomization energy at 298.15 K (kcal/mol): -1747.614447527
Atomization enthalpy at 298.15 K (kcal/mol): -1757.69035954
Atomization free energy at 298.15 K (kcal/mol): -1617.3234988391