Molecule SMILES: CN1C2C3OC4C(C23)C14
Rotational constants A, B, C (GHz): 3.23867, 1.89218, 1.64822
Dipole moment mu (Debye): 1.9855
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 881.9462
Zero-point vibrational energy (Hartree): 0.150512
Internal energy at 0 K (Hartree): -401.90665
Internal energy at 298.15 K (Hartree): -401.900274
Enthalpy at 298.15 K (Hartree): -401.899329
Free energy at 298.15 K (Hartree): -401.937081
Heat capacity at 298.15 K (cal/mol K): 27.078
Atomization energy at 0 K (kcal/mol): -1774.814452641
Atomization energy at 298.15 K (kcal/mol): -1786.8117972121
Atomization enthalpy at 298.15 K (kcal/mol): -1796.887081716
Atomization free energy at 298.15 K (kcal/mol): -1651.03265481