Molecule SMILES: C1OC1C12CC=CC1N2
Rotational constants A, B, C (GHz): 3.56102, 1.30107, 1.14904
Dipole moment mu (Debye): 1.6977
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1100.793
Zero-point vibrational energy (Hartree): 0.148973
Internal energy at 0 K (Hartree): -401.906049
Internal energy at 298.15 K (Hartree): -401.898592
Enthalpy at 298.15 K (Hartree): -401.897648
Free energy at 298.15 K (Hartree): -401.938154
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1774.4373197321
Atomization energy at 298.15 K (kcal/mol): -1785.7563270741
Atomization enthalpy at 298.15 K (kcal/mol): -1795.832239087
Atomization free energy at 298.15 K (kcal/mol): -1651.705971967