Molecule SMILES: CC12CC3CC1C23O
Rotational constants A, B, C (GHz): 2.7892, 2.37169, 1.8454
Dipole moment mu (Debye): 1.1378
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 823.071
Zero-point vibrational energy (Hartree): 0.154027
Internal energy at 0 K (Hartree): -347.752653
Internal energy at 298.15 K (Hartree): -347.74538
Enthalpy at 298.15 K (Hartree): -347.744436
Free energy at 298.15 K (Hartree): -347.783521
Heat capacity at 298.15 K (cal/mol K): 29.068
Atomization energy at 0 K (kcal/mol): -1730.6321714601
Atomization energy at 298.15 K (kcal/mol): -1742.0666404581
Atomization enthalpy at 298.15 K (kcal/mol): -1752.14317998
Atomization free energy at 298.15 K (kcal/mol): -1609.8743395001