Molecule SMILES: CC12CCC3(CCC13)O2
Rotational constants A, B, C (GHz): 2.99858, 1.5669, 1.40303
Dipole moment mu (Debye): 1.6997
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1042.2032
Zero-point vibrational energy (Hartree): 0.183134
Internal energy at 0 K (Hartree): -386.997281
Internal energy at 298.15 K (Hartree): -386.989593
Enthalpy at 298.15 K (Hartree): -386.988649
Free energy at 298.15 K (Hartree): -387.028676
Heat capacity at 298.15 K (cal/mol K): 32.362
Atomization energy at 0 K (kcal/mol): -1979.9477722501
Atomization energy at 298.15 K (kcal/mol): -1993.7881107541
Atomization enthalpy at 298.15 K (kcal/mol): -2005.643010782
Atomization free energy at 298.15 K (kcal/mol): -1837.0225573561