Molecule SMILES: CC12C3CC3C1(O)C2O
Rotational constants A, B, C (GHz): 2.57129, 1.60759, 1.34759
Dipole moment mu (Debye): 2.0411
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1033.7195
Zero-point vibrational energy (Hartree): 0.158288
Internal energy at 0 K (Hartree): -422.974263
Internal energy at 298.15 K (Hartree): -422.965681
Enthalpy at 298.15 K (Hartree): -422.964737
Free energy at 298.15 K (Hartree): -423.006711
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -1829.1705372391
Atomization energy at 298.15 K (kcal/mol): -1840.6721497001
Atomization enthalpy at 298.15 K (kcal/mol): -1851.3410577181
Atomization free energy at 298.15 K (kcal/mol): -1700.0210274221