Molecule SMILES: CCC1(C)C2CC1OC2
Rotational constants A, B, C (GHz): 2.85461, 1.39205, 1.24261
Dipole moment mu (Debye): 1.6525
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1152.516
Zero-point vibrational energy (Hartree): 0.206828
Internal energy at 0 K (Hartree): -388.270449
Internal energy at 298.15 K (Hartree): -388.261786
Enthalpy at 298.15 K (Hartree): -388.260841
Free energy at 298.15 K (Hartree): -388.303312
Heat capacity at 298.15 K (cal/mol K): 34.814
Atomization energy at 0 K (kcal/mol): -2151.0205308481
Atomization energy at 298.15 K (kcal/mol): -2166.0261535651
Atomization enthalpy at 298.15 K (kcal/mol): -2179.066418094
Atomization free energy at 298.15 K (kcal/mol): -1995.6455373941