Molecule SMILES: CC1C2C3(C)OC1C23O
Rotational constants A, B, C (GHz): 2.46319, 1.61582, 1.28631
Dipole moment mu (Debye): 0.9522
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1074.8967
Zero-point vibrational energy (Hartree): 0.157617
Internal energy at 0 K (Hartree): -422.963749
Internal energy at 298.15 K (Hartree): -422.955158
Enthalpy at 298.15 K (Hartree): -422.954214
Free energy at 298.15 K (Hartree): -422.996355
Heat capacity at 298.15 K (cal/mol K): 33.443
Atomization energy at 0 K (kcal/mol): -1822.5729076131
Atomization energy at 298.15 K (kcal/mol): -1834.068872493
Atomization enthalpy at 298.15 K (kcal/mol): -1844.737780511
Atomization free energy at 298.15 K (kcal/mol): -1693.5225442181