Molecule SMILES: CC1(C)C2C3OC2C13O
Rotational constants A, B, C (GHz): 2.61066, 1.58013, 1.44688
Dipole moment mu (Debye): 2.9539
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1016.4729
Zero-point vibrational energy (Hartree): 0.15653
Internal energy at 0 K (Hartree): -422.93363
Internal energy at 298.15 K (Hartree): -422.925038
Enthalpy at 298.15 K (Hartree): -422.924094
Free energy at 298.15 K (Hartree): -422.966056
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1803.6729640421
Atomization energy at 298.15 K (kcal/mol): -1815.168301413
Atomization enthalpy at 298.15 K (kcal/mol): -1825.8372094311
Atomization free energy at 298.15 K (kcal/mol): -1674.509649027