Molecule SMILES: C1C2OCC=CC3C2N13
Rotational constants A, B, C (GHz): 2.69468, 2.04566, 1.48902
Dipole moment mu (Debye): 1.3992
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 913.9722
Zero-point vibrational energy (Hartree): 0.150774
Internal energy at 0 K (Hartree): -401.892448
Internal energy at 298.15 K (Hartree): -401.885763
Enthalpy at 298.15 K (Hartree): -401.884819
Free energy at 298.15 K (Hartree): -401.923151
Heat capacity at 298.15 K (cal/mol K): 27.692
Atomization energy at 0 K (kcal/mol): -1765.9025698231
Atomization energy at 298.15 K (kcal/mol): -1777.706014113
Atomization enthalpy at 298.15 K (kcal/mol): -1787.781926126
Atomization free energy at 298.15 K (kcal/mol): -1642.29145444