Molecule SMILES: CC1=CC(O)CC2NC12
Rotational constants A, B, C (GHz): 2.33338, 1.5235, 1.00701
Dipole moment mu (Debye): 2.0121
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1209.2298
Zero-point vibrational energy (Hartree): 0.172084
Internal energy at 0 K (Hartree): -403.136221
Internal energy at 298.15 K (Hartree): -403.127678
Enthalpy at 298.15 K (Hartree): -403.126734
Free energy at 298.15 K (Hartree): -403.16917
Heat capacity at 298.15 K (cal/mol K): 33.37
Atomization energy at 0 K (kcal/mol): -1918.529701366
Atomization energy at 298.15 K (kcal/mol): -1930.944339422
Atomization enthalpy at 298.15 K (kcal/mol): -1942.206243445
Atomization free energy at 298.15 K (kcal/mol): -1782.957009425