Molecule SMILES: CC1C2CC(CCO)C12
Rotational constants A, B, C (GHz): 3.09731, 0.8895, 0.80052
Dipole moment mu (Debye): 1.3908
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1534.8608
Zero-point vibrational energy (Hartree): 0.205584
Internal energy at 0 K (Hartree): -388.254253
Internal energy at 298.15 K (Hartree): -388.24453
Enthalpy at 298.15 K (Hartree): -388.243586
Free energy at 298.15 K (Hartree): -388.289207
Heat capacity at 298.15 K (cal/mol K): 36.563
Atomization energy at 0 K (kcal/mol): -2140.8573950841
Atomization energy at 298.15 K (kcal/mol): -2155.1978582611
Atomization enthalpy at 298.15 K (kcal/mol): -2168.238750299
Atomization free energy at 298.15 K (kcal/mol): -1986.794522949