Molecule SMILES: C1C2C3OCC4C(C23)N14
Rotational constants A, B, C (GHz): 2.53119, 2.35813, 1.79364
Dipole moment mu (Debye): 0.7423
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 840.2607
Zero-point vibrational energy (Hartree): 0.151791
Internal energy at 0 K (Hartree): -401.910308
Internal energy at 298.15 K (Hartree): -401.903973
Enthalpy at 298.15 K (Hartree): -401.903028
Free energy at 298.15 K (Hartree): -401.941631
Heat capacity at 298.15 K (cal/mol K): 26.033
Atomization energy at 0 K (kcal/mol): -1777.1098805631
Atomization energy at 298.15 K (kcal/mol): -1789.132953003
Atomization enthalpy at 298.15 K (kcal/mol): -1799.208237507
Atomization free energy at 298.15 K (kcal/mol): -1653.88782076