Molecule SMILES: CCOC(=O)NCC#C
Rotational constants A, B, C (GHz): 4.26345, 0.68176, 0.63753
Dipole moment mu (Debye): 2.1902
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1787.6206
Zero-point vibrational energy (Hartree): 0.145077
Internal energy at 0 K (Hartree): -439.094599
Internal energy at 298.15 K (Hartree): -439.084197
Enthalpy at 298.15 K (Hartree): -439.083253
Free energy at 298.15 K (Hartree): -439.132079
Heat capacity at 298.15 K (cal/mol K): 35.744
Atomization energy at 0 K (kcal/mol): -1756.0782889191
Atomization energy at 298.15 K (kcal/mol): -1765.548654747
Atomization enthalpy at 298.15 K (kcal/mol): -1775.62456676
Atomization free energy at 298.15 K (kcal/mol): -1636.463778357