Molecule SMILES: CCC1(CC1(C)O)OC
Rotational constants A, B, C (GHz): 2.11579, 1.38592, 1.06386
Dipole moment mu (Debye): 1.5744
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1281.9894
Zero-point vibrational energy (Hartree): 0.20234
Internal energy at 0 K (Hartree): -425.406385
Internal energy at 298.15 K (Hartree): -425.395585
Enthalpy at 298.15 K (Hartree): -425.39464
Free energy at 298.15 K (Hartree): -425.44146
Heat capacity at 298.15 K (cal/mol K): 40.489
Atomization energy at 0 K (kcal/mol): -2099.6457415091
Atomization energy at 298.15 K (kcal/mol): -2113.3097499841
Atomization enthalpy at 298.15 K (kcal/mol): -2126.350014513
Atomization free energy at 298.15 K (kcal/mol): -1945.4027742911