Molecule SMILES: OC(COC=N)CC#C
Rotational constants A, B, C (GHz): 2.886, 0.78895, 0.67264
Dipole moment mu (Debye): 2.276
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1651.2163
Zero-point vibrational energy (Hartree): 0.144117
Internal energy at 0 K (Hartree): -439.038577
Internal energy at 298.15 K (Hartree): -439.028121
Enthalpy at 298.15 K (Hartree): -439.027177
Free energy at 298.15 K (Hartree): -439.075524
Heat capacity at 298.15 K (cal/mol K): 36.24
Atomization energy at 0 K (kcal/mol): -1720.923979721
Atomization energy at 298.15 K (kcal/mol): -1730.360460063
Atomization enthalpy at 298.15 K (kcal/mol): -1740.436372076
Atomization free energy at 298.15 K (kcal/mol): -1600.975006862