Molecule SMILES: C1OC11C2CC1N=CO2
Rotational constants A, B, C (GHz): 3.04408, 1.70571, 1.65115
Dipole moment mu (Debye): 3.1082
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 886.4447
Zero-point vibrational energy (Hartree): 0.126323
Internal energy at 0 K (Hartree): -437.84553
Internal energy at 298.15 K (Hartree): -437.838962
Enthalpy at 298.15 K (Hartree): -437.838017
Free energy at 298.15 K (Hartree): -437.876297
Heat capacity at 298.15 K (cal/mol K): 26.415
Atomization energy at 0 K (kcal/mol): -1600.1278697121
Atomization energy at 298.15 K (kcal/mol): -1610.226999558
Atomization enthalpy at 298.15 K (kcal/mol): -1619.116292052
Atomization free energy at 298.15 K (kcal/mol): -1489.6718530051