Molecule SMILES: CC1CC2OC(C1)C2O
Rotational constants A, B, C (GHz): 2.72168, 1.46221, 1.42337
Dipole moment mu (Debye): 2.0652
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1058.597
Zero-point vibrational energy (Hartree): 0.18421
Internal energy at 0 K (Hartree): -424.218746
Internal energy at 298.15 K (Hartree): -424.210485
Enthalpy at 298.15 K (Hartree): -424.209541
Free energy at 298.15 K (Hartree): -424.251213
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -1982.2432001721
Atomization energy at 298.15 K (kcal/mol): -1995.72334851
Atomization enthalpy at 298.15 K (kcal/mol): -2007.578248538
Atomization free energy at 298.15 K (kcal/mol): -1839.734651254