Molecule SMILES: N=COC(C=O)C#C
Rotational constants A, B, C (GHz): 2.79978, 1.4322, 0.9964
Dipole moment mu (Debye): 1.9151
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1104.7977
Zero-point vibrational energy (Hartree): 0.091473
Internal energy at 0 K (Hartree): -398.550724
Internal energy at 298.15 K (Hartree): -398.542002
Enthalpy at 298.15 K (Hartree): -398.541057
Free energy at 298.15 K (Hartree): -398.585751
Heat capacity at 298.15 K (cal/mol K): 28.925
Atomization energy at 0 K (kcal/mol): -1319.32512232
Atomization energy at 298.15 K (kcal/mol): -1325.406312039
Atomization enthalpy at 298.15 K (kcal/mol): -1332.517244027
Atomization free energy at 298.15 K (kcal/mol): -1234.04037413