Molecule SMILES: N=C1CCC2CC2O1
Rotational constants A, B, C (GHz): 3.93084, 1.94089, 1.45157
Dipole moment mu (Debye): 3.2252
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 871.2564
Zero-point vibrational energy (Hartree): 0.144614
Internal energy at 0 K (Hartree): -363.867645
Internal energy at 298.15 K (Hartree): -363.860919
Enthalpy at 298.15 K (Hartree): -363.859975
Free energy at 298.15 K (Hartree): -363.898625
Heat capacity at 298.15 K (cal/mol K): 26.521
Atomization energy at 0 K (kcal/mol): -1654.186515044
Atomization energy at 298.15 K (kcal/mol): -1665.0750512121
Atomization enthalpy at 298.15 K (kcal/mol): -1674.558594729
Atomization free energy at 298.15 K (kcal/mol): -1539.876338059