Molecule SMILES: CC1C2C3OC(=N)C3N12
Rotational constants A, B, C (GHz): 2.6944, 1.8116, 1.4884
Dipole moment mu (Debye): 2.4484
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 936.5214
Zero-point vibrational energy (Hartree): 0.136556
Internal energy at 0 K (Hartree): -417.930876
Internal energy at 298.15 K (Hartree): -417.923355
Enthalpy at 298.15 K (Hartree): -417.922411
Free energy at 298.15 K (Hartree): -417.962941
Heat capacity at 298.15 K (cal/mol K): 29.124
Atomization energy at 0 K (kcal/mol): -1641.4123143311
Atomization energy at 298.15 K (kcal/mol): -1651.801980844
Atomization enthalpy at 298.15 K (kcal/mol): -1661.2848968521
Atomization free energy at 298.15 K (kcal/mol): -1525.033240173