Molecule SMILES: COCc1ccoc1N
Rotational constants A, B, C (GHz): 3.52242, 1.08551, 0.85328
Dipole moment mu (Debye): 1.6526
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1340.9742
Zero-point vibrational energy (Hartree): 0.147712
Internal energy at 0 K (Hartree): -439.098248
Internal energy at 298.15 K (Hartree): -439.089233
Enthalpy at 298.15 K (Hartree): -439.088288
Free energy at 298.15 K (Hartree): -439.132387
Heat capacity at 298.15 K (cal/mol K): 32.907
Atomization energy at 0 K (kcal/mol): -1758.3680692601
Atomization energy at 298.15 K (kcal/mol): -1768.708790071
Atomization enthalpy at 298.15 K (kcal/mol): -1778.784074575
Atomization free energy at 298.15 K (kcal/mol): -1636.6570511291