Molecule SMILES: CC12C3C(O)C1CN23
Rotational constants A, B, C (GHz): 3.15571, 2.24606, 1.74778
Dipole moment mu (Debye): 2.3173
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 814.1869
Zero-point vibrational energy (Hartree): 0.142527
Internal energy at 0 K (Hartree): -363.792067
Internal energy at 298.15 K (Hartree): -363.784957
Enthalpy at 298.15 K (Hartree): -363.784013
Free energy at 298.15 K (Hartree): -363.822938
Heat capacity at 298.15 K (cal/mol K): 27.852
Atomization energy at 0 K (kcal/mol): -1606.760639842
Atomization energy at 298.15 K (kcal/mol): -1617.4082125541
Atomization enthalpy at 298.15 K (kcal/mol): -1626.891756071
Atomization free energy at 298.15 K (kcal/mol): -1492.3820643761