Molecule SMILES: N=COC1CCC(=O)O1
Rotational constants A, B, C (GHz): 3.28298, 1.0685, 0.91757
Dipole moment mu (Debye): 3.732
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1267.5437
Zero-point vibrational energy (Hartree): 0.12452
Internal energy at 0 K (Hartree): -475.072235
Internal energy at 298.15 K (Hartree): -475.064015
Enthalpy at 298.15 K (Hartree): -475.063071
Free energy at 298.15 K (Hartree): -475.106336
Heat capacity at 298.15 K (cal/mol K): 29.193
Atomization energy at 0 K (kcal/mol): -1605.711444794
Atomization energy at 298.15 K (kcal/mol): -1614.773302263
Atomization enthalpy at 298.15 K (kcal/mol): -1623.663222266
Atomization free energy at 298.15 K (kcal/mol): -1497.0915194211