Molecule SMILES: O=C1CC23CC2(C1)OC3
Rotational constants A, B, C (GHz): 3.58169, 1.41278, 1.30871
Dipole moment mu (Debye): 1.7838
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 997.8533
Zero-point vibrational energy (Hartree): 0.136264
Internal energy at 0 K (Hartree): -421.800669
Internal energy at 298.15 K (Hartree): -421.793563
Enthalpy at 298.15 K (Hartree): -421.792619
Free energy at 298.15 K (Hartree): -421.832233
Heat capacity at 298.15 K (cal/mol K): 28.586
Atomization energy at 0 K (kcal/mol): -1720.5813598071
Atomization energy at 298.15 K (kcal/mol): -1731.2320700641
Atomization enthalpy at 298.15 K (kcal/mol): -1740.714986072
Atomization free energy at 298.15 K (kcal/mol): -1604.2480938061