Molecule SMILES: CC1OC1C1CCCO1
Rotational constants A, B, C (GHz): 3.23411, 1.20825, 1.05482
Dipole moment mu (Debye): 1.4256
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1233.2693
Zero-point vibrational energy (Hartree): 0.183117
Internal energy at 0 K (Hartree): -424.2157
Internal energy at 298.15 K (Hartree): -424.206861
Enthalpy at 298.15 K (Hartree): -424.205916
Free energy at 298.15 K (Hartree): -424.249954
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1980.3318077581
Atomization energy at 298.15 K (kcal/mol): -1993.449255894
Atomization enthalpy at 298.15 K (kcal/mol): -2005.303528413
Atomization free energy at 298.15 K (kcal/mol): -1838.9446174231