Molecule SMILES: O=C1OC2C3N4CC13C24
Rotational constants A, B, C (GHz): 3.68513, 1.86277, 1.45432
Dipole moment mu (Debye): 2.6402
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 848.0988
Zero-point vibrational energy (Hartree): 0.102637
Internal energy at 0 K (Hartree): -436.583834
Internal energy at 298.15 K (Hartree): -436.578102
Enthalpy at 298.15 K (Hartree): -436.577157
Free energy at 298.15 K (Hartree): -436.613828
Heat capacity at 298.15 K (cal/mol K): 23.634
Atomization energy at 0 K (kcal/mol): -1436.2538943621
Atomization energy at 298.15 K (kcal/mol): -1445.100516244
Atomization enthalpy at 298.15 K (kcal/mol): -1452.803816728
Atomization free energy at 298.15 K (kcal/mol): -1338.68377497