Molecule SMILES: CCC1(CC)OC1CO
Rotational constants A, B, C (GHz): 2.51269, 1.02166, 0.84809
Dipole moment mu (Debye): 2.0819
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1484.7963
Zero-point vibrational energy (Hartree): 0.203439
Internal energy at 0 K (Hartree): -425.411227
Internal energy at 298.15 K (Hartree): -425.400394
Enthalpy at 298.15 K (Hartree): -425.39945
Free energy at 298.15 K (Hartree): -425.447612
Heat capacity at 298.15 K (cal/mol K): 39.347
Atomization energy at 0 K (kcal/mol): -2102.6841400871
Atomization energy at 298.15 K (kcal/mol): -2116.3274407651
Atomization enthalpy at 298.15 K (kcal/mol): -2129.368332803
Atomization free energy at 298.15 K (kcal/mol): -1949.263209659