Molecule SMILES: OC1C2C3CC4C1N2C34
Rotational constants A, B, C (GHz): 2.92066, 2.00695, 1.78389
Dipole moment mu (Debye): 1.4613
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 849.7266
Zero-point vibrational energy (Hartree): 0.150826
Internal energy at 0 K (Hartree): -401.856737
Internal energy at 298.15 K (Hartree): -401.850405
Enthalpy at 298.15 K (Hartree): -401.849461
Free energy at 298.15 K (Hartree): -401.887054
Heat capacity at 298.15 K (cal/mol K): 26.879
Atomization energy at 0 K (kcal/mol): -1743.4935959241
Atomization energy at 298.15 K (kcal/mol): -1755.5185508911
Atomization enthalpy at 298.15 K (kcal/mol): -1765.594462904
Atomization free energy at 298.15 K (kcal/mol): -1619.640262067