Molecule SMILES: C1N2C3CC4COC13C24
Rotational constants A, B, C (GHz): 3.072, 2.16766, 1.72163
Dipole moment mu (Debye): 1.149
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 839.986
Zero-point vibrational energy (Hartree): 0.151415
Internal energy at 0 K (Hartree): -401.861552
Internal energy at 298.15 K (Hartree): -401.855656
Enthalpy at 298.15 K (Hartree): -401.854712
Free energy at 298.15 K (Hartree): -401.891418
Heat capacity at 298.15 K (cal/mol K): 25.757
Atomization energy at 0 K (kcal/mol): -1746.5150517591
Atomization energy at 298.15 K (kcal/mol): -1758.8136006501
Atomization enthalpy at 298.15 K (kcal/mol): -1768.889512663
Atomization free energy at 298.15 K (kcal/mol): -1622.378711343