Molecule SMILES: CC12CCC3COC1C23
Rotational constants A, B, C (GHz): 2.7578, 1.77304, 1.42467
Dipole moment mu (Debye): 1.4986
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1010.2011
Zero-point vibrational energy (Hartree): 0.185313
Internal energy at 0 K (Hartree): -387.098461
Internal energy at 298.15 K (Hartree): -387.090976
Enthalpy at 298.15 K (Hartree): -387.090031
Free energy at 298.15 K (Hartree): -387.129951
Heat capacity at 298.15 K (cal/mol K): 30.748
Atomization energy at 0 K (kcal/mol): -2043.4391328701
Atomization energy at 298.15 K (kcal/mol): -2057.4068557011
Atomization enthalpy at 298.15 K (kcal/mol): -2069.26112822
Atomization free energy at 298.15 K (kcal/mol): -1900.5735313311