Molecule SMILES: CC1C2C3OCC3C12O
Rotational constants A, B, C (GHz): 2.39036, 1.73633, 1.37633
Dipole moment mu (Debye): 1.7022
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1015.9481
Zero-point vibrational energy (Hartree): 0.158808
Internal energy at 0 K (Hartree): -422.951191
Internal energy at 298.15 K (Hartree): -422.943017
Enthalpy at 298.15 K (Hartree): -422.942072
Free energy at 298.15 K (Hartree): -422.983417
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -1814.6926495911
Atomization energy at 298.15 K (kcal/mol): -1826.450285724
Atomization enthalpy at 298.15 K (kcal/mol): -1837.118566233
Atomization free energy at 298.15 K (kcal/mol): -1685.403832776