Molecule SMILES: CCC12CC1CCC2O
Rotational constants A, B, C (GHz): 2.42284, 1.46357, 1.09834
Dipole moment mu (Debye): 1.4415
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1216.6333
Zero-point vibrational energy (Hartree): 0.206625
Internal energy at 0 K (Hartree): -388.300522
Internal energy at 298.15 K (Hartree): -388.291296
Enthalpy at 298.15 K (Hartree): -388.290352
Free energy at 298.15 K (Hartree): -388.334079
Heat capacity at 298.15 K (cal/mol K): 36.168
Atomization energy at 0 K (kcal/mol): -2169.8916090051
Atomization energy at 298.15 K (kcal/mol): -2184.5439441551
Atomization enthalpy at 298.15 K (kcal/mol): -2197.584836193
Atomization free energy at 298.15 K (kcal/mol): -2014.952106797