Molecule SMILES: C1C2CC3OC4C3C4N12
Rotational constants A, B, C (GHz): 2.89363, 2.05827, 1.70257
Dipole moment mu (Debye): 1.3987
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 861.8504
Zero-point vibrational energy (Hartree): 0.150797
Internal energy at 0 K (Hartree): -401.878583
Internal energy at 298.15 K (Hartree): -401.872326
Enthalpy at 298.15 K (Hartree): -401.871381
Free energy at 298.15 K (Hartree): -401.908789
Heat capacity at 298.15 K (cal/mol K): 26.771
Atomization energy at 0 K (kcal/mol): -1757.2021575381
Atomization energy at 298.15 K (kcal/mol): -1769.27417568
Atomization enthalpy at 298.15 K (kcal/mol): -1779.349460184
Atomization free energy at 298.15 K (kcal/mol): -1633.279170182