Molecule SMILES: CC12CCC3C(O1)C23O
Rotational constants A, B, C (GHz): 2.1258, 2.03576, 1.58963
Dipole moment mu (Debye): 0.9608
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 960.7468
Zero-point vibrational energy (Hartree): 0.159187
Internal energy at 0 K (Hartree): -422.9975
Internal energy at 298.15 K (Hartree): -422.989549
Enthalpy at 298.15 K (Hartree): -422.988604
Free energy at 298.15 K (Hartree): -423.029296
Heat capacity at 298.15 K (cal/mol K): 32.005
Atomization energy at 0 K (kcal/mol): -1843.7519638721
Atomization energy at 298.15 K (kcal/mol): -1855.6495345121
Atomization enthalpy at 298.15 K (kcal/mol): -1866.3178150211
Atomization free energy at 298.15 K (kcal/mol): -1714.1933181871