Molecule SMILES: N=COC1CCC1C=O
Rotational constants A, B, C (GHz): 2.25363, 1.20404, 0.85652
Dipole moment mu (Debye): 4.582
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1346.8932
Zero-point vibrational energy (Hartree): 0.14607
Internal energy at 0 K (Hartree): -439.074948
Internal energy at 298.15 K (Hartree): -439.06573
Enthalpy at 298.15 K (Hartree): -439.064786
Free energy at 298.15 K (Hartree): -439.110874
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1743.7471095601
Atomization energy at 298.15 K (kcal/mol): -1753.960446044
Atomization enthalpy at 298.15 K (kcal/mol): -1764.036358057
Atomization free energy at 298.15 K (kcal/mol): -1623.1574500121