Molecule SMILES: COC12CN3C1CC23C
Rotational constants A, B, C (GHz): 2.69977, 1.43907, 1.38845
Dipole moment mu (Debye): 1.5111
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1083.5193
Zero-point vibrational energy (Hartree): 0.169762
Internal energy at 0 K (Hartree): -403.052455
Internal energy at 298.15 K (Hartree): -403.043804
Enthalpy at 298.15 K (Hartree): -403.04286
Free energy at 298.15 K (Hartree): -403.0856
Heat capacity at 298.15 K (cal/mol K): 32.953
Atomization energy at 0 K (kcal/mol): -1865.965782472
Atomization energy at 298.15 K (kcal/mol): -1878.3126495561
Atomization enthalpy at 298.15 K (kcal/mol): -1889.574553579
Atomization free energy at 298.15 K (kcal/mol): -1730.5160822951