Molecule SMILES: C1OC11C2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.91975, 1.58862, 1.3924
Dipole moment mu (Debye): 2.0947
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 929.5376
Zero-point vibrational energy (Hartree): 0.124201
Internal energy at 0 K (Hartree): -400.59176
Internal energy at 298.15 K (Hartree): -400.58521
Enthalpy at 298.15 K (Hartree): -400.584266
Free energy at 298.15 K (Hartree): -400.622394
Heat capacity at 298.15 K (cal/mol K): 26.943
Atomization energy at 0 K (kcal/mol): -1577.5607635451
Atomization energy at 298.15 K (kcal/mol): -1587.671816062
Atomization enthalpy at 298.15 K (kcal/mol): -1596.561736065
Atomization free energy at 298.15 K (kcal/mol): -1467.2773118131