Molecule SMILES: CC1(C)CC2CCC1O2
Rotational constants A, B, C (GHz): 2.62754, 1.59225, 1.4393
Dipole moment mu (Debye): 1.3972
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1068.1395
Zero-point vibrational energy (Hartree): 0.208247
Internal energy at 0 K (Hartree): -388.317694
Internal energy at 298.15 K (Hartree): -388.309521
Enthalpy at 298.15 K (Hartree): -388.308577
Free energy at 298.15 K (Hartree): -388.349751
Heat capacity at 298.15 K (cal/mol K): 33.841
Atomization energy at 0 K (kcal/mol): -2180.6671935531
Atomization energy at 298.15 K (kcal/mol): -2195.9802956801
Atomization enthalpy at 298.15 K (kcal/mol): -2209.021187718
Atomization free energy at 298.15 K (kcal/mol): -2024.7864278451