Molecule SMILES: CCC12CC3C1C(O)C23
Rotational constants A, B, C (GHz): 2.34008, 1.60793, 1.14146
Dipole moment mu (Debye): 1.7651
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1151.068
Zero-point vibrational energy (Hartree): 0.182063
Internal energy at 0 K (Hartree): -387.018106
Internal energy at 298.15 K (Hartree): -387.009448
Enthalpy at 298.15 K (Hartree): -387.008504
Free energy at 298.15 K (Hartree): -387.051506
Heat capacity at 298.15 K (cal/mol K): 33.655
Atomization energy at 0 K (kcal/mol): -1993.0156471751
Atomization energy at 298.15 K (kcal/mol): -2006.2473019491
Atomization enthalpy at 298.15 K (kcal/mol): -2018.102201977
Atomization free energy at 298.15 K (kcal/mol): -1851.3485878261