Molecule SMILES: CC1=CC(C)(O)C2NC12
Rotational constants A, B, C (GHz): 2.6416, 1.43092, 1.19054
Dipole moment mu (Debye): 2.6997
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1145.0315
Zero-point vibrational energy (Hartree): 0.170526
Internal energy at 0 K (Hartree): -403.140034
Internal energy at 298.15 K (Hartree): -403.131242
Enthalpy at 298.15 K (Hartree): -403.130298
Free energy at 298.15 K (Hartree): -403.172854
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1920.9223931831
Atomization energy at 298.15 K (kcal/mol): -1933.1807814981
Atomization enthalpy at 298.15 K (kcal/mol): -1944.442685521
Atomization free energy at 298.15 K (kcal/mol): -1785.268752581