Molecule SMILES: CC1(C)CC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.52949, 1.30788, 1.16029
Dipole moment mu (Debye): 1.4233
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1225.8331
Zero-point vibrational energy (Hartree): 0.204192
Internal energy at 0 K (Hartree): -388.274671
Internal energy at 298.15 K (Hartree): -388.26492
Enthalpy at 298.15 K (Hartree): -388.263976
Free energy at 298.15 K (Hartree): -388.308468
Heat capacity at 298.15 K (cal/mol K): 38.28
Atomization energy at 0 K (kcal/mol): -2153.6698738461
Atomization energy at 298.15 K (kcal/mol): -2167.9927667711
Atomization enthalpy at 298.15 K (kcal/mol): -2181.033658809
Atomization free energy at 298.15 K (kcal/mol): -1998.8809737981