Molecule SMILES: C1OC1C12CC3C(C1)N23
Rotational constants A, B, C (GHz): 3.6847, 1.40193, 1.30768
Dipole moment mu (Debye): 2.3939
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1020.3735
Zero-point vibrational energy (Hartree): 0.148894
Internal energy at 0 K (Hartree): -401.864227
Internal energy at 298.15 K (Hartree): -401.857099
Enthalpy at 298.15 K (Hartree): -401.856155
Free energy at 298.15 K (Hartree): -401.896051
Heat capacity at 298.15 K (cal/mol K): 28.163
Atomization energy at 0 K (kcal/mol): -1748.1936383341
Atomization energy at 298.15 K (kcal/mol): -1759.719096137
Atomization enthalpy at 298.15 K (kcal/mol): -1769.79500815
Atomization free energy at 298.15 K (kcal/mol): -1625.28596054