Molecule SMILES: CC12CCC3C(CC13)O2
Rotational constants A, B, C (GHz): 2.37975, 2.21173, 1.57585
Dipole moment mu (Debye): 1.4392
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 950.4845
Zero-point vibrational energy (Hartree): 0.185285
Internal energy at 0 K (Hartree): -387.094237
Internal energy at 298.15 K (Hartree): -387.087101
Enthalpy at 298.15 K (Hartree): -387.086157
Free energy at 298.15 K (Hartree): -387.125163
Heat capacity at 298.15 K (cal/mol K): 30.42
Atomization energy at 0 K (kcal/mol): -2040.7885348541
Atomization energy at 298.15 K (kcal/mol): -2054.9752583261
Atomization enthalpy at 298.15 K (kcal/mol): -2066.830158354
Atomization free energy at 298.15 K (kcal/mol): -1897.5690182391