Molecule SMILES: CC1C2C3C4OC4C2C13
Rotational constants A, B, C (GHz): 4.63634, 1.32801, 1.26504
Dipole moment mu (Debye): 1.9612
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1048.047
Zero-point vibrational energy (Hartree): 0.161058
Internal energy at 0 K (Hartree): -385.819029
Internal energy at 298.15 K (Hartree): -385.812261
Enthalpy at 298.15 K (Hartree): -385.811317
Free energy at 298.15 K (Hartree): -385.849833
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1868.4356578961
Atomization energy at 298.15 K (kcal/mol): -1881.076199192
Atomization enthalpy at 298.15 K (kcal/mol): -1891.74510721
Atomization free energy at 298.15 K (kcal/mol): -1738.510546955