Molecule SMILES: COC12CC1C1NC21
Rotational constants A, B, C (GHz): 4.33721, 1.71118, 1.53506
Dipole moment mu (Debye): 1.2058
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 880.6286
Zero-point vibrational energy (Hartree): 0.141594
Internal energy at 0 K (Hartree): -363.754553
Internal energy at 298.15 K (Hartree): -363.747293
Enthalpy at 298.15 K (Hartree): -363.746349
Free energy at 298.15 K (Hartree): -363.785969
Heat capacity at 298.15 K (cal/mol K): 28.147
Atomization energy at 0 K (kcal/mol): -1583.220267216
Atomization energy at 298.15 K (kcal/mol): -1593.773713578
Atomization enthalpy at 298.15 K (kcal/mol): -1603.257257095
Atomization free energy at 298.15 K (kcal/mol): -1469.183684155