Molecule SMILES: N=COC1CCC1=O
Rotational constants A, B, C (GHz): 4.27365, 1.37689, 1.0954
Dipole moment mu (Debye): 3.7291
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1047.9916
Zero-point vibrational energy (Hartree): 0.117426
Internal energy at 0 K (Hartree): -399.795748
Internal energy at 298.15 K (Hartree): -399.787799
Enthalpy at 298.15 K (Hartree): -399.786855
Free energy at 298.15 K (Hartree): -399.829183
Heat capacity at 298.15 K (cal/mol K): 27.6
Atomization energy at 0 K (kcal/mol): -1472.737267622
Atomization energy at 298.15 K (kcal/mol): -1481.080627286
Atomization enthalpy at 298.15 K (kcal/mol): -1489.378178793
Atomization free energy at 298.15 K (kcal/mol): -1373.082563332