Molecule SMILES: CC12CC3CCC1C23O
Rotational constants A, B, C (GHz): 2.37882, 1.6667, 1.45657
Dipole moment mu (Debye): 1.2101
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1047.8237
Zero-point vibrational energy (Hartree): 0.183594
Internal energy at 0 K (Hartree): -387.077592
Internal energy at 298.15 K (Hartree): -387.069338
Enthalpy at 298.15 K (Hartree): -387.068394
Free energy at 298.15 K (Hartree): -387.109682
Heat capacity at 298.15 K (cal/mol K): 33.292
Atomization energy at 0 K (kcal/mol): -2030.343647549
Atomization energy at 298.15 K (kcal/mol): -2043.8288159591
Atomization enthalpy at 298.15 K (kcal/mol): -2055.683715987
Atomization free energy at 298.15 K (kcal/mol): -1887.8545514101