Molecule SMILES: C1N2C3CC4OCC13C24
Rotational constants A, B, C (GHz): 3.14863, 2.11486, 1.70433
Dipole moment mu (Debye): 1.2389
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 842.0265
Zero-point vibrational energy (Hartree): 0.151616
Internal energy at 0 K (Hartree): -401.860624
Internal energy at 298.15 K (Hartree): -401.85475
Enthalpy at 298.15 K (Hartree): -401.853806
Free energy at 298.15 K (Hartree): -401.890466
Heat capacity at 298.15 K (cal/mol K): 25.658
Atomization energy at 0 K (kcal/mol): -1745.932723407
Atomization energy at 298.15 K (kcal/mol): -1758.2450774961
Atomization enthalpy at 298.15 K (kcal/mol): -1768.320989509
Atomization free energy at 298.15 K (kcal/mol): -1621.781322775