Molecule SMILES: CNc1ccoc1C=O
Rotational constants A, B, C (GHz): 2.71214, 1.29245, 0.88215
Dipole moment mu (Debye): 5.8437
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1261.8992
Zero-point vibrational energy (Hartree): 0.124281
Internal energy at 0 K (Hartree): -437.917962
Internal energy at 298.15 K (Hartree): -437.90941
Enthalpy at 298.15 K (Hartree): -437.908466
Free energy at 298.15 K (Hartree): -437.951541
Heat capacity at 298.15 K (cal/mol K): 30.634
Atomization energy at 0 K (kcal/mol): -1645.5796016
Atomization energy at 298.15 K (kcal/mol): -1654.43375359
Atomization enthalpy at 298.15 K (kcal/mol): -1663.323673593
Atomization free energy at 298.15 K (kcal/mol): -1536.888140201