Molecule SMILES: C1C2CCOC3CC12C3
Rotational constants A, B, C (GHz): 2.3877, 2.09226, 1.43219
Dipole moment mu (Debye): 1.064
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 983.0276
Zero-point vibrational energy (Hartree): 0.185652
Internal energy at 0 K (Hartree): -387.043866
Internal energy at 298.15 K (Hartree): -387.036759
Enthalpy at 298.15 K (Hartree): -387.035815
Free energy at 298.15 K (Hartree): -387.074755
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -2009.180279015
Atomization energy at 298.15 K (kcal/mol): -2023.3852002481
Atomization enthalpy at 298.15 K (kcal/mol): -2035.240100276
Atomization free energy at 298.15 K (kcal/mol): -1865.937544567