Molecule SMILES: CC1OC2CC(O)C1C2
Rotational constants A, B, C (GHz): 2.09537, 1.99939, 1.4324
Dipole moment mu (Debye): 2.2427
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1017.8223
Zero-point vibrational energy (Hartree): 0.18462
Internal energy at 0 K (Hartree): -424.238198
Internal energy at 298.15 K (Hartree): -424.230218
Enthalpy at 298.15 K (Hartree): -424.229273
Free energy at 298.15 K (Hartree): -424.27018
Heat capacity at 298.15 K (cal/mol K): 32.495
Atomization energy at 0 K (kcal/mol): -1994.4495052401
Atomization energy at 298.15 K (kcal/mol): -2008.1059836071
Atomization enthalpy at 298.15 K (kcal/mol): -2019.960256126
Atomization free energy at 298.15 K (kcal/mol): -1851.6366144571