Molecule SMILES: CC12CC3(O)C4C(C14)C23
Rotational constants A, B, C (GHz): 3.02425, 1.76976, 1.42842
Dipole moment mu (Debye): 1.3489
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 967.4144
Zero-point vibrational energy (Hartree): 0.159023
Internal energy at 0 K (Hartree): -385.820014
Internal energy at 298.15 K (Hartree): -385.812508
Enthalpy at 298.15 K (Hartree): -385.811564
Free energy at 298.15 K (Hartree): -385.851245
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1869.0537542611
Atomization energy at 298.15 K (kcal/mol): -1881.231193915
Atomization enthalpy at 298.15 K (kcal/mol): -1891.900101933
Atomization free energy at 298.15 K (kcal/mol): -1739.3965896631