Molecule SMILES: N=C1OCC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.31002, 1.34055, 1.03711
Dipole moment mu (Debye): 0.6961
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1112.5955
Zero-point vibrational energy (Hartree): 0.125046
Internal energy at 0 K (Hartree): -437.912652
Internal energy at 298.15 K (Hartree): -437.90487
Enthalpy at 298.15 K (Hartree): -437.903926
Free energy at 298.15 K (Hartree): -437.945554
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1642.24752881
Atomization energy at 298.15 K (kcal/mol): -1651.58486273
Atomization enthalpy at 298.15 K (kcal/mol): -1660.474782733
Atomization free energy at 298.15 K (kcal/mol): -1533.131243818