Molecule SMILES: C1C2CC34COC3C2N14
Rotational constants A, B, C (GHz): 3.7116, 1.74312, 1.66091
Dipole moment mu (Debye): 2.9392
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 877.1915
Zero-point vibrational energy (Hartree): 0.150766
Internal energy at 0 K (Hartree): -401.834973
Internal energy at 298.15 K (Hartree): -401.829022
Enthalpy at 298.15 K (Hartree): -401.828078
Free energy at 298.15 K (Hartree): -401.864867
Heat capacity at 298.15 K (cal/mol K): 25.986
Atomization energy at 0 K (kcal/mol): -1729.8364900481
Atomization energy at 298.15 K (kcal/mol): -1742.1005259441
Atomization enthalpy at 298.15 K (kcal/mol): -1752.176437957
Atomization free energy at 298.15 K (kcal/mol): -1605.7177198841