Molecule SMILES: COC1(C)CCOC1=O
Rotational constants A, B, C (GHz): 2.17702, 1.59552, 1.38894
Dipole moment mu (Debye): 3.227
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1064.7997
Zero-point vibrational energy (Hartree): 0.158433
Internal energy at 0 K (Hartree): -460.201915
Internal energy at 298.15 K (Hartree): -460.19279
Enthalpy at 298.15 K (Hartree): -460.191846
Free energy at 298.15 K (Hartree): -460.235578
Heat capacity at 298.15 K (cal/mol K): 33.513
Atomization energy at 0 K (kcal/mol): -1835.3483633441
Atomization energy at 298.15 K (kcal/mol): -1846.508610909
Atomization enthalpy at 298.15 K (kcal/mol): -1857.177518927
Atomization free energy at 298.15 K (kcal/mol): -1706.70525329