Molecule SMILES: CC1(O)C2CN3C2CC13
Rotational constants A, B, C (GHz): 2.65494, 1.96959, 1.55007
Dipole moment mu (Debye): 1.4878
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 940.2571
Zero-point vibrational energy (Hartree): 0.172591
Internal energy at 0 K (Hartree): -403.089996
Internal energy at 298.15 K (Hartree): -403.082615
Enthalpy at 298.15 K (Hartree): -403.08167
Free energy at 298.15 K (Hartree): -403.121087
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1889.523097841
Atomization energy at 298.15 K (kcal/mol): -1902.666901355
Atomization enthalpy at 298.15 K (kcal/mol): -1913.928177869
Atomization free energy at 298.15 K (kcal/mol): -1752.784494178