Molecule SMILES: OC1C2C3C4CN(C13)C24
Rotational constants A, B, C (GHz): 4.21822, 1.58514, 1.49682
Dipole moment mu (Debye): 0.7545
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 915.2401
Zero-point vibrational energy (Hartree): 0.150718
Internal energy at 0 K (Hartree): -401.866377
Internal energy at 298.15 K (Hartree): -401.860152
Enthalpy at 298.15 K (Hartree): -401.859207
Free energy at 298.15 K (Hartree): -401.89658
Heat capacity at 298.15 K (cal/mol K): 26.789
Atomization energy at 0 K (kcal/mol): -1749.5427826841
Atomization energy at 298.15 K (kcal/mol): -1761.6348811141
Atomization enthalpy at 298.15 K (kcal/mol): -1771.710165618
Atomization free energy at 298.15 K (kcal/mol): -1625.6179128011