Molecule SMILES: OC12C3C4C=C1CC2N34
Rotational constants A, B, C (GHz): 2.75893, 2.23093, 1.85215
Dipole moment mu (Debye): 1.212
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 806.3081
Zero-point vibrational energy (Hartree): 0.125118
Internal energy at 0 K (Hartree): -400.621444
Internal energy at 298.15 K (Hartree): -400.615152
Enthalpy at 298.15 K (Hartree): -400.614208
Free energy at 298.15 K (Hartree): -400.651482
Heat capacity at 298.15 K (cal/mol K): 27.064
Atomization energy at 0 K (kcal/mol): -1596.1877407011
Atomization energy at 298.15 K (kcal/mol): -1606.4606905401
Atomization enthalpy at 298.15 K (kcal/mol): -1615.350610543
Atomization free energy at 298.15 K (kcal/mol): -1485.5302936051