Molecule SMILES: CCC12NC1CC2(C)O
Rotational constants A, B, C (GHz): 2.12685, 1.55614, 1.25667
Dipole moment mu (Debye): 0.6628
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1157.4669
Zero-point vibrational energy (Hartree): 0.192609
Internal energy at 0 K (Hartree): -404.314281
Internal energy at 298.15 K (Hartree): -404.304551
Enthalpy at 298.15 K (Hartree): -404.303607
Free energy at 298.15 K (Hartree): -404.348286
Heat capacity at 298.15 K (cal/mol K): 37.532
Atomization energy at 0 K (kcal/mol): -2029.921333992
Atomization energy at 298.15 K (kcal/mol): -2043.3682243531
Atomization enthalpy at 298.15 K (kcal/mol): -2055.816120386
Atomization free energy at 298.15 K (kcal/mol): -1881.640329783