Molecule SMILES: C1CC11N=C2OC3C2C13
Rotational constants A, B, C (GHz): 4.2204, 1.51522, 1.37483
Dipole moment mu (Debye): 3.4972
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1503
Electronic spatial extent r2 (Bohr^2): 944.326
Zero-point vibrational energy (Hartree): 0.123036
Internal energy at 0 K (Hartree): -400.589225
Internal energy at 298.15 K (Hartree): -400.582523
Enthalpy at 298.15 K (Hartree): -400.581579
Free energy at 298.15 K (Hartree): -400.619978
Heat capacity at 298.15 K (cal/mol K): 27.83
Atomization energy at 0 K (kcal/mol): -1575.97002823
Atomization energy at 298.15 K (kcal/mol): -1585.985699379
Atomization enthalpy at 298.15 K (kcal/mol): -1594.875619382
Atomization free energy at 298.15 K (kcal/mol): -1465.761250069