Molecule SMILES: CC12OCC3CC1C2C3
Rotational constants A, B, C (GHz): 2.74071, 1.8005, 1.54735
Dipole moment mu (Debye): 1.3387
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 980.8477
Zero-point vibrational energy (Hartree): 0.185532
Internal energy at 0 K (Hartree): -387.105168
Internal energy at 298.15 K (Hartree): -387.097775
Enthalpy at 298.15 K (Hartree): -387.09683
Free energy at 298.15 K (Hartree): -387.13654
Heat capacity at 298.15 K (cal/mol K): 30.62
Atomization energy at 0 K (kcal/mol): -2047.647835733
Atomization energy at 298.15 K (kcal/mol): -2061.673289392
Atomization enthalpy at 298.15 K (kcal/mol): -2073.527561911
Atomization free energy at 298.15 K (kcal/mol): -1904.708188132