Molecule SMILES: CC1C2C3COC2(C)C13
Rotational constants A, B, C (GHz): 2.86783, 1.63576, 1.21554
Dipole moment mu (Debye): 1.3881
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.1017
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1093.7369
Zero-point vibrational energy (Hartree): 0.183175
Internal energy at 0 K (Hartree): -387.057162
Internal energy at 298.15 K (Hartree): -387.049188
Enthalpy at 298.15 K (Hartree): -387.048243
Free energy at 298.15 K (Hartree): -387.08904
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -2017.5236386791
Atomization energy at 298.15 K (kcal/mol): -2031.1845096091
Atomization enthalpy at 298.15 K (kcal/mol): -2043.038782128
Atomization free energy at 298.15 K (kcal/mol): -1874.9015106321