Molecule SMILES: OCC12CC(C1)N=CO2
Rotational constants A, B, C (GHz): 3.3066, 1.45979, 1.26325
Dipole moment mu (Debye): 1.1168
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1025.3187
Zero-point vibrational energy (Hartree): 0.149595
Internal energy at 0 K (Hartree): -439.076711
Internal energy at 298.15 K (Hartree): -439.069267
Enthalpy at 298.15 K (Hartree): -439.068323
Free energy at 298.15 K (Hartree): -439.108461
Heat capacity at 298.15 K (cal/mol K): 29.72
Atomization energy at 0 K (kcal/mol): -1744.8534079271
Atomization energy at 298.15 K (kcal/mol): -1756.1799453771
Atomization enthalpy at 298.15 K (kcal/mol): -1766.25585739
Atomization free energy at 298.15 K (kcal/mol): -1621.643270795