Molecule SMILES: CC1CC(CCO)O1
Rotational constants A, B, C (GHz): 4.84314, 0.9481, 0.9012
Dipole moment mu (Debye): 0.9558
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1351.3268
Zero-point vibrational energy (Hartree): 0.175926
Internal energy at 0 K (Hartree): -386.125516
Internal energy at 298.15 K (Hartree): -386.116396
Enthalpy at 298.15 K (Hartree): -386.115451
Free energy at 298.15 K (Hartree): -386.159961
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1827.5885870501
Atomization energy at 298.15 K (kcal/mol): -1839.6405249041
Atomization enthalpy at 298.15 K (kcal/mol): -1850.902428927
Atomization free energy at 298.15 K (kcal/mol): -1695.4483693391