Molecule SMILES: CC1CC2CC(C1)C2O
Rotational constants A, B, C (GHz): 2.44232, 1.41087, 1.32642
Dipole moment mu (Debye): 1.625
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1142.9451
Zero-point vibrational energy (Hartree): 0.208311
Internal energy at 0 K (Hartree): -388.293726
Internal energy at 298.15 K (Hartree): -388.28522
Enthalpy at 298.15 K (Hartree): -388.284276
Free energy at 298.15 K (Hartree): -388.326297
Heat capacity at 298.15 K (cal/mol K): 34.433
Atomization energy at 0 K (kcal/mol): -2165.6270578411
Atomization energy at 298.15 K (kcal/mol): -2180.7311994711
Atomization enthalpy at 298.15 K (kcal/mol): -2193.772091509
Atomization free energy at 298.15 K (kcal/mol): -2010.0688317591