Molecule SMILES: Cc1ccoc1N
Rotational constants A, B, C (GHz): 3.69883, 3.29997, 1.7675
Dipole moment mu (Debye): 1.5911
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 693.8386
Zero-point vibrational energy (Hartree): 0.11402
Internal energy at 0 K (Hartree): -324.606601
Internal energy at 298.15 K (Hartree): -324.599633
Enthalpy at 298.15 K (Hartree): -324.598689
Free energy at 298.15 K (Hartree): -324.637445
Heat capacity at 298.15 K (cal/mol K): 25.302
Atomization energy at 0 K (kcal/mol): -1394.56972651
Atomization energy at 298.15 K (kcal/mol): -1402.640119759
Atomization enthalpy at 298.15 K (kcal/mol): -1410.34530277
Atomization free energy at 298.15 K (kcal/mol): -1302.672288478