Molecule SMILES: CC12CCCCC1(C)O2
Rotational constants A, B, C (GHz): 2.25507, 1.70658, 1.16643
Dipole moment mu (Debye): 1.6721
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1168.9689
Zero-point vibrational energy (Hartree): 0.205975
Internal energy at 0 K (Hartree): -388.31275
Internal energy at 298.15 K (Hartree): -388.303581
Enthalpy at 298.15 K (Hartree): -388.302637
Free energy at 298.15 K (Hartree): -388.345972
Heat capacity at 298.15 K (cal/mol K): 36.129
Atomization energy at 0 K (kcal/mol): -2177.5647890571
Atomization energy at 298.15 K (kcal/mol): -2192.2528922201
Atomization enthalpy at 298.15 K (kcal/mol): -2205.293784258
Atomization free energy at 298.15 K (kcal/mol): -2022.4150713341