Molecule SMILES: CC1C2C3OC3(C)C12O
Rotational constants A, B, C (GHz): 2.16664, 1.63051, 1.48144
Dipole moment mu (Debye): 1.1378
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1039.9411
Zero-point vibrational energy (Hartree): 0.157234
Internal energy at 0 K (Hartree): -422.972924
Internal energy at 298.15 K (Hartree): -422.96416
Enthalpy at 298.15 K (Hartree): -422.963216
Free energy at 298.15 K (Hartree): -423.005625
Heat capacity at 298.15 K (cal/mol K): 34.064
Atomization energy at 0 K (kcal/mol): -1828.330302688
Atomization energy at 298.15 K (kcal/mol): -1839.717708511
Atomization enthalpy at 298.15 K (kcal/mol): -1850.386616529
Atomization free energy at 298.15 K (kcal/mol): -1699.339552648