Molecule SMILES: CC12C3C4CC1(O)C2C34
Rotational constants A, B, C (GHz): 2.58017, 2.02138, 1.49066
Dipole moment mu (Debye): 1.2113
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 946.2995
Zero-point vibrational energy (Hartree): 0.159806
Internal energy at 0 K (Hartree): -385.846844
Internal energy at 298.15 K (Hartree): -385.839365
Enthalpy at 298.15 K (Hartree): -385.838421
Free energy at 298.15 K (Hartree): -385.878051
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1885.889820731
Atomization energy at 298.15 K (kcal/mol): -1898.0842031281
Atomization enthalpy at 298.15 K (kcal/mol): -1908.753111146
Atomization free energy at 298.15 K (kcal/mol): -1756.2175959171