Molecule SMILES: CC(N=COC=O)C#C
Rotational constants A, B, C (GHz): 3.77205, 0.77173, 0.66151
Dipole moment mu (Debye): 3.8136
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1619.0965
Zero-point vibrational energy (Hartree): 0.120421
Internal energy at 0 K (Hartree): -437.870033
Internal energy at 298.15 K (Hartree): -437.860196
Enthalpy at 298.15 K (Hartree): -437.859252
Free energy at 298.15 K (Hartree): -437.905804
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -1615.503722739
Atomization energy at 298.15 K (kcal/mol): -1623.551525664
Atomization enthalpy at 298.15 K (kcal/mol): -1632.4414456671
Atomization free energy at 298.15 K (kcal/mol): -1508.187761068