Molecule SMILES: CCc1cocc1NC
Rotational constants A, B, C (GHz): 1.95823, 1.51154, 0.91524
Dipole moment mu (Debye): 1.7959
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1322.6006
Zero-point vibrational energy (Hartree): 0.171294
Internal energy at 0 K (Hartree): -403.171355
Internal energy at 298.15 K (Hartree): -403.161971
Enthalpy at 298.15 K (Hartree): -403.161027
Free energy at 298.15 K (Hartree): -403.205709
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -1940.5766025721
Atomization energy at 298.15 K (kcal/mol): -1952.463505559
Atomization enthalpy at 298.15 K (kcal/mol): -1963.725409582
Atomization free energy at 298.15 K (kcal/mol): -1805.885560776