Molecule SMILES: CN=COc1ccoc1
Rotational constants A, B, C (GHz): 6.33672, 0.76078, 0.69439
Dipole moment mu (Debye): 1.9946
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1581.4352
Zero-point vibrational energy (Hartree): 0.12371
Internal energy at 0 K (Hartree): -437.894947
Internal energy at 298.15 K (Hartree): -437.886621
Enthalpy at 298.15 K (Hartree): -437.885677
Free energy at 298.15 K (Hartree): -437.928839
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1631.137481965
Atomization energy at 298.15 K (kcal/mol): -1640.133450989
Atomization enthalpy at 298.15 K (kcal/mol): -1649.023370992
Atomization free energy at 298.15 K (kcal/mol): -1522.642430883