Molecule SMILES: CCC1(CC1)OC(C)C
Rotational constants A, B, C (GHz): 2.0999, 1.26721, 0.90741
Dipole moment mu (Debye): 1.0446
Isotropic polarizability alpha (Bohr^3): 89.43
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1437.7661
Zero-point vibrational energy (Hartree): 0.225884
Internal energy at 0 K (Hartree): -389.484275
Internal energy at 298.15 K (Hartree): -389.473265
Enthalpy at 298.15 K (Hartree): -389.472321
Free energy at 298.15 K (Hartree): -389.520505
Heat capacity at 298.15 K (cal/mol K): 41.178
Atomization energy at 0 K (kcal/mol): -2284.8556503681
Atomization energy at 298.15 K (kcal/mol): -2300.1656149501
Atomization enthalpy at 298.15 K (kcal/mol): -2314.392498998
Atomization free energy at 298.15 K (kcal/mol): -2118.2225179451