Molecule SMILES: CC1C(O)C11CCCO1
Rotational constants A, B, C (GHz): 2.74613, 1.21462, 1.17474
Dipole moment mu (Debye): 0.8897
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1205.5428
Zero-point vibrational energy (Hartree): 0.18239
Internal energy at 0 K (Hartree): -424.215847
Internal energy at 298.15 K (Hartree): -424.206658
Enthalpy at 298.15 K (Hartree): -424.205714
Free energy at 298.15 K (Hartree): -424.249842
Heat capacity at 298.15 K (cal/mol K): 34.681
Atomization energy at 0 K (kcal/mol): -1980.4240515811
Atomization energy at 298.15 K (kcal/mol): -1993.321871567
Atomization enthalpy at 298.15 K (kcal/mol): -2005.176771595
Atomization free energy at 298.15 K (kcal/mol): -1838.874336415