Molecule SMILES: CN1C2(C)CC1(C)C2O
Rotational constants A, B, C (GHz): 2.0564, 1.56015, 1.46545
Dipole moment mu (Debye): 1.9585
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1114.5918
Zero-point vibrational energy (Hartree): 0.191236
Internal energy at 0 K (Hartree): -404.281474
Internal energy at 298.15 K (Hartree): -404.271343
Enthalpy at 298.15 K (Hartree): -404.270399
Free energy at 298.15 K (Hartree): -404.315514
Heat capacity at 298.15 K (cal/mol K): 38.4
Atomization energy at 0 K (kcal/mol): -2009.334646229
Atomization energy at 298.15 K (kcal/mol): -2022.5299054811
Atomization enthalpy at 298.15 K (kcal/mol): -2034.977801514
Atomization free energy at 298.15 K (kcal/mol): -1861.075604835