Molecule SMILES: CC12CCC3C1CC23O
Rotational constants A, B, C (GHz): 2.06821, 1.94812, 1.66145
Dipole moment mu (Debye): 1.1304
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 991.8408
Zero-point vibrational energy (Hartree): 0.183571
Internal energy at 0 K (Hartree): -387.06771
Internal energy at 298.15 K (Hartree): -387.05964
Enthalpy at 298.15 K (Hartree): -387.058696
Free energy at 298.15 K (Hartree): -387.099557
Heat capacity at 298.15 K (cal/mol K): 32.976
Atomization energy at 0 K (kcal/mol): -2024.142603611
Atomization energy at 298.15 K (kcal/mol): -2037.7432336771
Atomization enthalpy at 298.15 K (kcal/mol): -2049.598133705
Atomization free energy at 298.15 K (kcal/mol): -1881.5010227851