Molecule SMILES: COC12CN3CC1C23C
Rotational constants A, B, C (GHz): 2.63638, 1.51069, 1.26601
Dipole moment mu (Debye): 1.83
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1105.2449
Zero-point vibrational energy (Hartree): 0.170275
Internal energy at 0 K (Hartree): -403.063063
Internal energy at 298.15 K (Hartree): -403.054359
Enthalpy at 298.15 K (Hartree): -403.053414
Free energy at 298.15 K (Hartree): -403.09634
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -1872.622397944
Atomization energy at 298.15 K (kcal/mol): -1884.936007051
Atomization enthalpy at 298.15 K (kcal/mol): -1896.197283565
Atomization free energy at 298.15 K (kcal/mol): -1737.255528955