Molecule SMILES: CC1CC2(CCC2C)O1
Rotational constants A, B, C (GHz): 2.81047, 1.23553, 1.02589
Dipole moment mu (Debye): 1.3827
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1296.2933
Zero-point vibrational energy (Hartree): 0.204979
Internal energy at 0 K (Hartree): -388.281797
Internal energy at 298.15 K (Hartree): -388.272433
Enthalpy at 298.15 K (Hartree): -388.271489
Free energy at 298.15 K (Hartree): -388.316044
Heat capacity at 298.15 K (cal/mol K): 36.053
Atomization energy at 0 K (kcal/mol): -2158.14150298
Atomization energy at 298.15 K (kcal/mol): -2172.7072418881
Atomization enthalpy at 298.15 K (kcal/mol): -2185.748133926
Atomization free energy at 298.15 K (kcal/mol): -2003.634981982