Molecule SMILES: CC1CCC2(CC2)OC1
Rotational constants A, B, C (GHz): 3.46924, 1.15065, 1.0109
Dipole moment mu (Debye): 1.2336
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1294.6462
Zero-point vibrational energy (Hartree): 0.207006
Internal energy at 0 K (Hartree): -388.297215
Internal energy at 298.15 K (Hartree): -388.288563
Enthalpy at 298.15 K (Hartree): -388.287619
Free energy at 298.15 K (Hartree): -388.329961
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -2167.8164367421
Atomization energy at 298.15 K (kcal/mol): -2182.8289620581
Atomization enthalpy at 298.15 K (kcal/mol): -2195.869854096
Atomization free energy at 298.15 K (kcal/mol): -2012.3680247351