Molecule SMILES: CCc1cnoc1CC
Rotational constants A, B, C (GHz): 2.18585, 1.32009, 0.90247
Dipole moment mu (Debye): 3.3004
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1359.7834
Zero-point vibrational energy (Hartree): 0.170649
Internal energy at 0 K (Hartree): -403.163282
Internal energy at 298.15 K (Hartree): -403.153848
Enthalpy at 298.15 K (Hartree): -403.152904
Free energy at 298.15 K (Hartree): -403.198799
Heat capacity at 298.15 K (cal/mol K): 33.808
Atomization energy at 0 K (kcal/mol): -1935.5107224151
Atomization energy at 298.15 K (kcal/mol): -1947.3662499521
Atomization enthalpy at 298.15 K (kcal/mol): -1958.628153975
Atomization free energy at 298.15 K (kcal/mol): -1801.5494735861