Molecule SMILES: CC1C2C3OC2C(C)C13
Rotational constants A, B, C (GHz): 3.21698, 1.50244, 1.27301
Dipole moment mu (Debye): 1.6623
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1083.8273
Zero-point vibrational energy (Hartree): 0.183984
Internal energy at 0 K (Hartree): -387.054257
Internal energy at 298.15 K (Hartree): -387.046565
Enthalpy at 298.15 K (Hartree): -387.045621
Free energy at 298.15 K (Hartree): -387.085895
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -2015.7007250341
Atomization energy at 298.15 K (kcal/mol): -2029.538553502
Atomization enthalpy at 298.15 K (kcal/mol): -2041.39345353
Atomization free energy at 298.15 K (kcal/mol): -1872.927994827