Molecule SMILES: CC1CC11C2OC2C1C
Rotational constants A, B, C (GHz): 2.46319, 1.4407, 1.24347
Dipole moment mu (Debye): 1.6749
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1147.3368
Zero-point vibrational energy (Hartree): 0.181121
Internal energy at 0 K (Hartree): -387.041377
Internal energy at 298.15 K (Hartree): -387.03245
Enthalpy at 298.15 K (Hartree): -387.031506
Free energy at 298.15 K (Hartree): -387.07465
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -2007.6184091141
Atomization energy at 298.15 K (kcal/mol): -2020.6812639671
Atomization enthalpy at 298.15 K (kcal/mol): -2032.536163995
Atomization free energy at 298.15 K (kcal/mol): -1865.8716561221