Molecule SMILES: C(C1CC1)C1CO1
Rotational constants A, B, C (GHz): 7.13889, 1.49615, 1.36545
Dipole moment mu (Debye): 1.6933
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0985
HOMO-LUMO gap (Hartree): 0.3573
Electronic spatial extent r2 (Bohr^2): 911.6136
Zero-point vibrational energy (Hartree): 0.14829
Internal energy at 0 K (Hartree): -309.680487
Internal energy at 298.15 K (Hartree): -309.67333
Enthalpy at 298.15 K (Hartree): -309.672386
Free energy at 298.15 K (Hartree): -309.712245
Heat capacity at 298.15 K (cal/mol K): 26.114
Atomization energy at 0 K (kcal/mol): -1589.1954079141
Atomization energy at 298.15 K (kcal/mol): -1599.8134877031
Atomization enthalpy at 298.15 K (kcal/mol): -1609.297658729
Atomization free energy at 298.15 K (kcal/mol): -1478.123177369