Molecule SMILES: CC1C2C3OC2C13O
Rotational constants A, B, C (GHz): 3.42245, 2.20046, 1.67658
Dipole moment mu (Debye): 2.9667
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 804.5829
Zero-point vibrational energy (Hartree): 0.1291
Internal energy at 0 K (Hartree): -383.642262
Internal energy at 298.15 K (Hartree): -383.635185
Enthalpy at 298.15 K (Hartree): -383.634241
Free energy at 298.15 K (Hartree): -383.673123
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1525.0275925921
Atomization energy at 298.15 K (kcal/mol): -1534.807320357
Atomization enthalpy at 298.15 K (kcal/mol): -1543.697867869
Atomization free energy at 298.15 K (kcal/mol): -1417.380306169