Molecule SMILES: CC12CC1(O)CCCC2
Rotational constants A, B, C (GHz): 2.24548, 1.6655, 1.19342
Dipole moment mu (Debye): 1.2596
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1153.5234
Zero-point vibrational energy (Hartree): 0.206684
Internal energy at 0 K (Hartree): -388.301568
Internal energy at 298.15 K (Hartree): -388.292596
Enthalpy at 298.15 K (Hartree): -388.291652
Free energy at 298.15 K (Hartree): -388.334387
Heat capacity at 298.15 K (cal/mol K): 36.241
Atomization energy at 0 K (kcal/mol): -2170.547983419
Atomization energy at 298.15 K (kcal/mol): -2185.3597058551
Atomization enthalpy at 298.15 K (kcal/mol): -2198.400597893
Atomization free energy at 298.15 K (kcal/mol): -2015.145379569