Molecule SMILES: OC(C#C)C1CN1C=O
Rotational constants A, B, C (GHz): 2.49436, 1.16944, 0.91189
Dipole moment mu (Debye): 3.8795
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1266.3011
Zero-point vibrational energy (Hartree): 0.121282
Internal energy at 0 K (Hartree): -437.827745
Internal energy at 298.15 K (Hartree): -437.818323
Enthalpy at 298.15 K (Hartree): -437.817378
Free energy at 298.15 K (Hartree): -437.862624
Heat capacity at 298.15 K (cal/mol K): 33.295
Atomization energy at 0 K (kcal/mol): -1588.9676221471
Atomization energy at 298.15 K (kcal/mol): -1597.2758413071
Atomization enthalpy at 298.15 K (kcal/mol): -1606.165133801
Atomization free energy at 298.15 K (kcal/mol): -1481.0919224481