Molecule SMILES: COC(=O)C1OCC1C
Rotational constants A, B, C (GHz): 2.93516, 1.17598, 1.01678
Dipole moment mu (Debye): 2.9904
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1252.0121
Zero-point vibrational energy (Hartree): 0.157645
Internal energy at 0 K (Hartree): -460.173234
Internal energy at 298.15 K (Hartree): -460.163537
Enthalpy at 298.15 K (Hartree): -460.162593
Free energy at 298.15 K (Hartree): -460.209024
Heat capacity at 298.15 K (cal/mol K): 33.562
Atomization energy at 0 K (kcal/mol): -1817.350777715
Atomization energy at 298.15 K (kcal/mol): -1828.152090132
Atomization enthalpy at 298.15 K (kcal/mol): -1838.8209981501
Atomization free energy at 298.15 K (kcal/mol): -1690.042379304