Molecule SMILES: COCC(OC=N)C#C
Rotational constants A, B, C (GHz): 1.99308, 1.20247, 0.89398
Dipole moment mu (Debye): 2.5829
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1360.3778
Zero-point vibrational energy (Hartree): 0.143923
Internal energy at 0 K (Hartree): -439.022976
Internal energy at 298.15 K (Hartree): -439.012511
Enthalpy at 298.15 K (Hartree): -439.011567
Free energy at 298.15 K (Hartree): -439.059895
Heat capacity at 298.15 K (cal/mol K): 35.592
Atomization energy at 0 K (kcal/mol): -1711.1342118121
Atomization energy at 298.15 K (kcal/mol): -1720.5650445731
Atomization enthalpy at 298.15 K (kcal/mol): -1730.640956586
Atomization free energy at 298.15 K (kcal/mol): -1591.167668701