Molecule SMILES: COC12CN3C1CC23
Rotational constants A, B, C (GHz): 4.0381, 1.94191, 1.64248
Dipole moment mu (Debye): 1.7351
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 837.6017
Zero-point vibrational energy (Hartree): 0.142319
Internal energy at 0 K (Hartree): -363.753488
Internal energy at 298.15 K (Hartree): -363.746517
Enthalpy at 298.15 K (Hartree): -363.745573
Free energy at 298.15 K (Hartree): -363.784735
Heat capacity at 298.15 K (cal/mol K): 26.642
Atomization energy at 0 K (kcal/mol): -1582.551970131
Atomization energy at 298.15 K (kcal/mol): -1593.286766594
Atomization enthalpy at 298.15 K (kcal/mol): -1602.770310111
Atomization free energy at 298.15 K (kcal/mol): -1468.409338049