Molecule SMILES: CCC1CC2C1C2(C)O
Rotational constants A, B, C (GHz): 3.78303, 0.90811, 0.87907
Dipole moment mu (Debye): 1.2335
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1470.6515
Zero-point vibrational energy (Hartree): 0.204331
Internal energy at 0 K (Hartree): -388.265177
Internal energy at 298.15 K (Hartree): -388.255446
Enthalpy at 298.15 K (Hartree): -388.254502
Free energy at 298.15 K (Hartree): -388.299171
Heat capacity at 298.15 K (cal/mol K): 37.761
Atomization energy at 0 K (kcal/mol): -2147.7123034001
Atomization energy at 298.15 K (kcal/mol): -2162.0477465051
Atomization enthalpy at 298.15 K (kcal/mol): -2175.088638543
Atomization free energy at 298.15 K (kcal/mol): -1993.0470226251