Molecule SMILES: CC1=CC(CO)N2CC12
Rotational constants A, B, C (GHz): 3.64581, 1.13336, 0.95436
Dipole moment mu (Debye): 2.8666
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1275.0635
Zero-point vibrational energy (Hartree): 0.171335
Internal energy at 0 K (Hartree): -403.127282
Internal energy at 298.15 K (Hartree): -403.1186
Enthalpy at 298.15 K (Hartree): -403.117656
Free energy at 298.15 K (Hartree): -403.160494
Heat capacity at 298.15 K (cal/mol K): 33.334
Atomization energy at 0 K (kcal/mol): -1912.920398415
Atomization energy at 298.15 K (kcal/mol): -1925.2478127201
Atomization enthalpy at 298.15 K (kcal/mol): -1936.509716743
Atomization free energy at 298.15 K (kcal/mol): -1777.5127413411