Molecule SMILES: N=C1OC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.56002, 2.08545, 1.32558
Dipole moment mu (Debye): 3.274
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 852.1843
Zero-point vibrational energy (Hartree): 0.096552
Internal energy at 0 K (Hartree): -398.656156
Internal energy at 298.15 K (Hartree): -398.649539
Enthalpy at 298.15 K (Hartree): -398.648595
Free energy at 298.15 K (Hartree): -398.687642
Heat capacity at 298.15 K (cal/mol K): 24.255
Atomization energy at 0 K (kcal/mol): -1385.484651208
Atomization energy at 298.15 K (kcal/mol): -1392.886747372
Atomization enthalpy at 298.15 K (kcal/mol): -1399.998306869
Atomization free energy at 298.15 K (kcal/mol): -1297.977893649