Molecule SMILES: CC1(C)CC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.75239, 1.45226, 1.43151
Dipole moment mu (Debye): 1.235
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1093.4721
Zero-point vibrational energy (Hartree): 0.206854
Internal energy at 0 K (Hartree): -388.289517
Internal energy at 298.15 K (Hartree): -388.281061
Enthalpy at 298.15 K (Hartree): -388.280117
Free energy at 298.15 K (Hartree): -388.322313
Heat capacity at 298.15 K (cal/mol K): 34.656
Atomization energy at 0 K (kcal/mol): -2162.9858724601
Atomization energy at 298.15 K (kcal/mol): -2178.1213895401
Atomization enthalpy at 298.15 K (kcal/mol): -2191.162281578
Atomization free energy at 298.15 K (kcal/mol): -2007.5688359031