Molecule SMILES: OC1CN2C(C3CN3)C12
Rotational constants A, B, C (GHz): 2.99074, 1.21566, 1.06337
Dipole moment mu (Debye): 1.8763
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1191.1938
Zero-point vibrational energy (Hartree): 0.160584
Internal energy at 0 K (Hartree): -419.114939
Internal energy at 298.15 K (Hartree): -419.106693
Enthalpy at 298.15 K (Hartree): -419.105749
Free energy at 298.15 K (Hartree): -419.14827
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1756.570883484
Atomization energy at 298.15 K (kcal/mol): -1768.2827114601
Atomization enthalpy at 298.15 K (kcal/mol): -1778.951619478
Atomization free energy at 298.15 K (kcal/mol): -1627.6152739481