Molecule SMILES: CC(O)C1C=CC2NC12
Rotational constants A, B, C (GHz): 3.05187, 1.30956, 1.02969
Dipole moment mu (Debye): 2.0655
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1198.5521
Zero-point vibrational energy (Hartree): 0.171491
Internal energy at 0 K (Hartree): -403.124834
Internal energy at 298.15 K (Hartree): -403.116282
Enthalpy at 298.15 K (Hartree): -403.115337
Free energy at 298.15 K (Hartree): -403.157958
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -1911.3842563831
Atomization energy at 298.15 K (kcal/mol): -1923.7932468581
Atomization enthalpy at 298.15 K (kcal/mol): -1935.054523372
Atomization free energy at 298.15 K (kcal/mol): -1775.921378517