Molecule SMILES: CCCOc1ccn[nH]1
Rotational constants A, B, C (GHz): 4.53858, 0.83844, 0.75445
Dipole moment mu (Debye): 3.3373
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1535.58
Zero-point vibrational energy (Hartree): 0.160614
Internal energy at 0 K (Hartree): -419.22348
Internal energy at 298.15 K (Hartree): -419.214566
Enthalpy at 298.15 K (Hartree): -419.213622
Free energy at 298.15 K (Hartree): -419.258113
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1824.6813378531
Atomization energy at 298.15 K (kcal/mol): -1835.973989817
Atomization enthalpy at 298.15 K (kcal/mol): -1846.642897835
Atomization free energy at 298.15 K (kcal/mol): -1696.542745035