Molecule SMILES: C1C2CC34COC23C1N4
Rotational constants A, B, C (GHz): 2.95858, 1.94872, 1.82039
Dipole moment mu (Debye): 2.3216
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 856.8332
Zero-point vibrational energy (Hartree): 0.150181
Internal energy at 0 K (Hartree): -401.832687
Internal energy at 298.15 K (Hartree): -401.826342
Enthalpy at 298.15 K (Hartree): -401.825398
Free energy at 298.15 K (Hartree): -401.862879
Heat capacity at 298.15 K (cal/mol K): 27.215
Atomization energy at 0 K (kcal/mol): -1728.4020044741
Atomization energy at 298.15 K (kcal/mol): -1740.4188018241
Atomization enthalpy at 298.15 K (kcal/mol): -1750.494713837
Atomization free energy at 298.15 K (kcal/mol): -1604.4702319921