Molecule SMILES: OC1C=CC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.01508, 1.77198, 1.42219
Dipole moment mu (Debye): 3.112
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 947.4708
Zero-point vibrational energy (Hartree): 0.149608
Internal energy at 0 K (Hartree): -401.827781
Internal energy at 298.15 K (Hartree): -401.820739
Enthalpy at 298.15 K (Hartree): -401.819795
Free energy at 298.15 K (Hartree): -401.858836
Heat capacity at 298.15 K (cal/mol K): 28.979
Atomization energy at 0 K (kcal/mol): -1725.3234453201
Atomization energy at 298.15 K (kcal/mol): -1736.902868897
Atomization enthalpy at 298.15 K (kcal/mol): -1746.97878091
Atomization free energy at 298.15 K (kcal/mol): -1601.9332131051