Molecule SMILES: CC1=CC2NC2(C)C1O
Rotational constants A, B, C (GHz): 2.67452, 1.49178, 1.19846
Dipole moment mu (Debye): 2.264
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1126.6418
Zero-point vibrational energy (Hartree): 0.170865
Internal energy at 0 K (Hartree): -403.141552
Internal energy at 298.15 K (Hartree): -403.132715
Enthalpy at 298.15 K (Hartree): -403.131771
Free energy at 298.15 K (Hartree): -403.174468
Heat capacity at 298.15 K (cal/mol K): 34.395
Atomization energy at 0 K (kcal/mol): -1921.874951845
Atomization energy at 298.15 K (kcal/mol): -1934.1051022551
Atomization enthalpy at 298.15 K (kcal/mol): -1945.367006278
Atomization free energy at 298.15 K (kcal/mol): -1786.281552107