Molecule SMILES: CC1CCOC2CC12C
Rotational constants A, B, C (GHz): 2.0956, 1.74137, 1.20259
Dipole moment mu (Debye): 1.446
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1155.5836
Zero-point vibrational energy (Hartree): 0.206343
Internal energy at 0 K (Hartree): -388.291724
Internal energy at 298.15 K (Hartree): -388.282756
Enthalpy at 298.15 K (Hartree): -388.281812
Free energy at 298.15 K (Hartree): -388.324719
Heat capacity at 298.15 K (cal/mol K): 35.657
Atomization energy at 0 K (kcal/mol): -2164.370784823
Atomization energy at 298.15 K (kcal/mol): -2179.1850172951
Atomization enthalpy at 298.15 K (kcal/mol): -2192.225909333
Atomization free energy at 298.15 K (kcal/mol): -2009.0786225571