Molecule SMILES: CC1CC(COC=O)O1
Rotational constants A, B, C (GHz): 3.36986, 0.88145, 0.76843
Dipole moment mu (Debye): 5.6009
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1499.5592
Zero-point vibrational energy (Hartree): 0.157529
Internal energy at 0 K (Hartree): -460.171348
Internal energy at 298.15 K (Hartree): -460.161944
Enthalpy at 298.15 K (Hartree): -460.161
Free energy at 298.15 K (Hartree): -460.207003
Heat capacity at 298.15 K (cal/mol K): 33.073
Atomization energy at 0 K (kcal/mol): -1816.1672957411
Atomization energy at 298.15 K (kcal/mol): -1827.1524682951
Atomization enthalpy at 298.15 K (kcal/mol): -1837.8213763131
Atomization free energy at 298.15 K (kcal/mol): -1688.774183615