Molecule SMILES: CCOc1ccoc1N
Rotational constants A, B, C (GHz): 3.27134, 1.0617, 0.83492
Dipole moment mu (Debye): 0.9413
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.18
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1382.7399
Zero-point vibrational energy (Hartree): 0.147064
Internal energy at 0 K (Hartree): -439.097917
Internal energy at 298.15 K (Hartree): -439.088662
Enthalpy at 298.15 K (Hartree): -439.087718
Free energy at 298.15 K (Hartree): -439.132898
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1758.160363781
Atomization energy at 298.15 K (kcal/mol): -1768.350482432
Atomization enthalpy at 298.15 K (kcal/mol): -1778.426394445
Atomization free energy at 298.15 K (kcal/mol): -1636.977708228