Molecule SMILES: C1C2CC3C4OC3C4N12
Rotational constants A, B, C (GHz): 3.5666, 1.71975, 1.44822
Dipole moment mu (Debye): 2.3351
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 922.4041
Zero-point vibrational energy (Hartree): 0.150545
Internal energy at 0 K (Hartree): -401.856307
Internal energy at 298.15 K (Hartree): -401.850063
Enthalpy at 298.15 K (Hartree): -401.849118
Free energy at 298.15 K (Hartree): -401.886616
Heat capacity at 298.15 K (cal/mol K): 26.608
Atomization energy at 0 K (kcal/mol): -1743.2237670541
Atomization energy at 298.15 K (kcal/mol): -1755.303942813
Atomization enthalpy at 298.15 K (kcal/mol): -1765.379227317
Atomization free energy at 298.15 K (kcal/mol): -1619.3654131251