Molecule SMILES: N=C(CCC#C)OC=O
Rotational constants A, B, C (GHz): 5.4909, 0.61947, 0.56674
Dipole moment mu (Debye): 1.4519
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1835.8879
Zero-point vibrational energy (Hartree): 0.120916
Internal energy at 0 K (Hartree): -437.878425
Internal energy at 298.15 K (Hartree): -437.868735
Enthalpy at 298.15 K (Hartree): -437.867791
Free energy at 298.15 K (Hartree): -437.914352
Heat capacity at 298.15 K (cal/mol K): 33.379
Atomization energy at 0 K (kcal/mol): -1620.769778267
Atomization energy at 298.15 K (kcal/mol): -1628.9098250151
Atomization enthalpy at 298.15 K (kcal/mol): -1637.799745018
Atomization free energy at 298.15 K (kcal/mol): -1513.551708