Molecule SMILES: CC12CCCOCC1O2
Rotational constants A, B, C (GHz): 2.51316, 1.52879, 1.14966
Dipole moment mu (Debye): 1.541
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1140.7888
Zero-point vibrational energy (Hartree): 0.183498
Internal energy at 0 K (Hartree): -424.217163
Internal energy at 298.15 K (Hartree): -424.208832
Enthalpy at 298.15 K (Hartree): -424.207888
Free energy at 298.15 K (Hartree): -424.249611
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1981.2498534251
Atomization energy at 298.15 K (kcal/mol): -1994.686076133
Atomization enthalpy at 298.15 K (kcal/mol): -2006.5409761611
Atomization free energy at 298.15 K (kcal/mol): -1838.7293818361