Molecule SMILES: CCNc1ccoc1O
Rotational constants A, B, C (GHz): 3.30471, 1.00534, 0.79349
Dipole moment mu (Debye): 0.7362
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1434.3583
Zero-point vibrational energy (Hartree): 0.147235
Internal energy at 0 K (Hartree): -439.098609
Internal energy at 298.15 K (Hartree): -439.089392
Enthalpy at 298.15 K (Hartree): -439.088447
Free energy at 298.15 K (Hartree): -439.133517
Heat capacity at 298.15 K (cal/mol K): 33.387
Atomization energy at 0 K (kcal/mol): -1758.5946000091
Atomization energy at 298.15 K (kcal/mol): -1768.808564002
Atomization enthalpy at 298.15 K (kcal/mol): -1778.883848506
Atomization free energy at 298.15 K (kcal/mol): -1637.366136299