Molecule SMILES: C1N2CC3C4COC13C24
Rotational constants A, B, C (GHz): 3.50321, 1.99353, 1.68652
Dipole moment mu (Debye): 1.3145
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 844.7367
Zero-point vibrational energy (Hartree): 0.15146
Internal energy at 0 K (Hartree): -401.859029
Internal energy at 298.15 K (Hartree): -401.853248
Enthalpy at 298.15 K (Hartree): -401.852304
Free energy at 298.15 K (Hartree): -401.888727
Heat capacity at 298.15 K (cal/mol K): 25.62
Atomization energy at 0 K (kcal/mol): -1744.9318465521
Atomization energy at 298.15 K (kcal/mol): -1757.3025589781
Atomization enthalpy at 298.15 K (kcal/mol): -1767.378470991
Atomization free energy at 298.15 K (kcal/mol): -1620.6900846241