Molecule SMILES: CC1OC2C3C(C12)N3C
Rotational constants A, B, C (GHz): 3.86683, 1.25528, 1.16537
Dipole moment mu (Debye): 1.5901
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1141.1544
Zero-point vibrational energy (Hartree): 0.171027
Internal energy at 0 K (Hartree): -403.078799
Internal energy at 298.15 K (Hartree): -403.07065
Enthalpy at 298.15 K (Hartree): -403.069705
Free energy at 298.15 K (Hartree): -403.111217
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1882.4968795681
Atomization energy at 298.15 K (kcal/mol): -1895.15875617
Atomization enthalpy at 298.15 K (kcal/mol): -1906.420032684
Atomization free energy at 298.15 K (kcal/mol): -1746.590980348