Molecule SMILES: OC1C(NC1C#C)C=O
Rotational constants A, B, C (GHz): 3.55074, 1.08607, 0.90418
Dipole moment mu (Debye): 1.3594
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1244.2585
Zero-point vibrational energy (Hartree): 0.122011
Internal energy at 0 K (Hartree): -437.825591
Internal energy at 298.15 K (Hartree): -437.816584
Enthalpy at 298.15 K (Hartree): -437.81564
Free energy at 298.15 K (Hartree): -437.860074
Heat capacity at 298.15 K (cal/mol K): 32.475
Atomization energy at 0 K (kcal/mol): -1587.615967761
Atomization energy at 298.15 K (kcal/mol): -1596.184603156
Atomization enthalpy at 298.15 K (kcal/mol): -1605.074523159
Atomization free energy at 298.15 K (kcal/mol): -1479.491774498