Molecule SMILES: OC1CC=C2C3CN3C12
Rotational constants A, B, C (GHz): 2.9477, 1.75323, 1.38753
Dipole moment mu (Debye): 2.5072
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 964.3055
Zero-point vibrational energy (Hartree): 0.148855
Internal energy at 0 K (Hartree): -401.870581
Internal energy at 298.15 K (Hartree): -401.863244
Enthalpy at 298.15 K (Hartree): -401.8623
Free energy at 298.15 K (Hartree): -401.901987
Heat capacity at 298.15 K (cal/mol K): 29.658
Atomization energy at 0 K (kcal/mol): -1752.1808305201
Atomization energy at 298.15 K (kcal/mol): -1763.575138942
Atomization enthalpy at 298.15 K (kcal/mol): -1773.651050955
Atomization free energy at 298.15 K (kcal/mol): -1629.010853964