Molecule SMILES: CC1C2C3OC2(C)C13O
Rotational constants A, B, C (GHz): 2.55598, 1.51711, 1.41129
Dipole moment mu (Debye): 2.634
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1053.0247
Zero-point vibrational energy (Hartree): 0.156581
Internal energy at 0 K (Hartree): -422.943361
Internal energy at 298.15 K (Hartree): -422.934574
Enthalpy at 298.15 K (Hartree): -422.93363
Free energy at 298.15 K (Hartree): -422.976128
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -1809.7792541211
Atomization energy at 298.15 K (kcal/mol): -1821.152227237
Atomization enthalpy at 298.15 K (kcal/mol): -1831.821135255
Atomization free energy at 298.15 K (kcal/mol): -1680.829919675