Molecule SMILES: CN=C1OC2C(O)C12C
Rotational constants A, B, C (GHz): 2.45608, 1.39182, 1.1221
Dipole moment mu (Debye): 1.8643
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1171.6844
Zero-point vibrational energy (Hartree): 0.145448
Internal energy at 0 K (Hartree): -439.048691
Internal energy at 298.15 K (Hartree): -439.039394
Enthalpy at 298.15 K (Hartree): -439.03845
Free energy at 298.15 K (Hartree): -439.082785
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1727.2706057471
Atomization energy at 298.15 K (kcal/mol): -1737.43436902
Atomization enthalpy at 298.15 K (kcal/mol): -1747.510281033
Atomization free energy at 298.15 K (kcal/mol): -1605.531349711