Molecule SMILES: CC1(C)CC2COC1O2
Rotational constants A, B, C (GHz): 2.70948, 1.66158, 1.48434
Dipole moment mu (Debye): 1.6789
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1012.3005
Zero-point vibrational energy (Hartree): 0.184044
Internal energy at 0 K (Hartree): -424.244694
Internal energy at 298.15 K (Hartree): -424.236726
Enthalpy at 298.15 K (Hartree): -424.235782
Free energy at 298.15 K (Hartree): -424.276577
Heat capacity at 298.15 K (cal/mol K): 32.34
Atomization energy at 0 K (kcal/mol): -1998.5258037041
Atomization energy at 298.15 K (kcal/mol): -2012.1898121791
Atomization enthalpy at 298.15 K (kcal/mol): -2024.044712207
Atomization free energy at 298.15 K (kcal/mol): -1855.65078953