Molecule SMILES: CCC1CC(C)C2OC12
Rotational constants A, B, C (GHz): 2.88986, 1.14924, 0.93513
Dipole moment mu (Debye): 1.744
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1370.1286
Zero-point vibrational energy (Hartree): 0.20618
Internal energy at 0 K (Hartree): -388.299757
Internal energy at 298.15 K (Hartree): -388.290566
Enthalpy at 298.15 K (Hartree): -388.289622
Free energy at 298.15 K (Hartree): -388.333613
Heat capacity at 298.15 K (cal/mol K): 35.393
Atomization energy at 0 K (kcal/mol): -2169.4115646201
Atomization energy at 298.15 K (kcal/mol): -2184.0858625851
Atomization enthalpy at 298.15 K (kcal/mol): -2197.126754623
Atomization free energy at 298.15 K (kcal/mol): -2014.6596876031