Molecule SMILES: CC(C1CC1)C1CO1
Rotational constants A, B, C (GHz): 3.21521, 1.51194, 1.12359
Dipole moment mu (Debye): 1.6958
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3493
Electronic spatial extent r2 (Bohr^2): 1105.4663
Zero-point vibrational energy (Hartree): 0.176169
Internal energy at 0 K (Hartree): -348.970577
Internal energy at 298.15 K (Hartree): -348.96199
Enthalpy at 298.15 K (Hartree): -348.961046
Free energy at 298.15 K (Hartree): -349.003958
Heat capacity at 298.15 K (cal/mol K): 31.799
Atomization energy at 0 K (kcal/mol): -1867.038822862
Atomization energy at 298.15 K (kcal/mol): -1879.4258505221
Atomization enthalpy at 298.15 K (kcal/mol): -1890.688382054
Atomization free energy at 298.15 K (kcal/mol): -1734.4869592471