Molecule SMILES: C1N2CC11OC1C=CC2
Rotational constants A, B, C (GHz): 2.48327, 2.21506, 1.47011
Dipole moment mu (Debye): 1.9062
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 913.2131
Zero-point vibrational energy (Hartree): 0.149737
Internal energy at 0 K (Hartree): -401.864626
Internal energy at 298.15 K (Hartree): -401.857942
Enthalpy at 298.15 K (Hartree): -401.856998
Free energy at 298.15 K (Hartree): -401.895202
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1748.444014425
Atomization energy at 298.15 K (kcal/mol): -1760.248086224
Atomization enthalpy at 298.15 K (kcal/mol): -1770.323998237
Atomization free energy at 298.15 K (kcal/mol): -1624.753205399