Molecule SMILES: CC(C)C1CC11COC1
Rotational constants A, B, C (GHz): 3.30188, 0.97588, 0.89434
Dipole moment mu (Debye): 1.9778
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1430.6633
Zero-point vibrational energy (Hartree): 0.204808
Internal energy at 0 K (Hartree): -388.255681
Internal energy at 298.15 K (Hartree): -388.245984
Enthalpy at 298.15 K (Hartree): -388.24504
Free energy at 298.15 K (Hartree): -388.290398
Heat capacity at 298.15 K (cal/mol K): 36.461
Atomization energy at 0 K (kcal/mol): -2141.753477936
Atomization energy at 298.15 K (kcal/mol): -2156.1102563471
Atomization enthalpy at 298.15 K (kcal/mol): -2169.151148385
Atomization free energy at 298.15 K (kcal/mol): -1987.5418861681