Molecule SMILES: CC12C3C4C1C2(C)C34O
Rotational constants A, B, C (GHz): 2.53546, 1.69448, 1.34211
Dipole moment mu (Debye): 1.5135
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1041.1648
Zero-point vibrational energy (Hartree): 0.156702
Internal energy at 0 K (Hartree): -385.786412
Internal energy at 298.15 K (Hartree): -385.777776
Enthalpy at 298.15 K (Hartree): -385.776832
Free energy at 298.15 K (Hartree): -385.818926
Heat capacity at 298.15 K (cal/mol K): 33.838
Atomization energy at 0 K (kcal/mol): -1847.968196843
Atomization energy at 298.15 K (kcal/mol): -1859.4365513271
Atomization enthalpy at 298.15 K (kcal/mol): -1870.105459345
Atomization free energy at 298.15 K (kcal/mol): -1719.1161262921