Molecule SMILES: Cc1cc(oc1)N2CC2
Rotational constants A, B, C (GHz): 5.55953, 0.97467, 0.89147
Dipole moment mu (Debye): 0.7247
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1341.1986
Zero-point vibrational energy (Hartree): 0.147843
Internal energy at 0 K (Hartree): -401.948973
Internal energy at 298.15 K (Hartree): -401.940656
Enthalpy at 298.15 K (Hartree): -401.939711
Free energy at 298.15 K (Hartree): -401.982546
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1801.3725160481
Atomization energy at 298.15 K (kcal/mol): -1812.15186565
Atomization enthalpy at 298.15 K (kcal/mol): -1822.227150154
Atomization free energy at 298.15 K (kcal/mol): -1679.5623514951