Molecule SMILES: CCC1C2CCC1(C)O2
Rotational constants A, B, C (GHz): 2.44961, 1.36067, 1.16655
Dipole moment mu (Debye): 1.7175
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1224.3294
Zero-point vibrational energy (Hartree): 0.206085
Internal energy at 0 K (Hartree): -388.288815
Internal energy at 298.15 K (Hartree): -388.279771
Enthalpy at 298.15 K (Hartree): -388.278827
Free energy at 298.15 K (Hartree): -388.322409
Heat capacity at 298.15 K (cal/mol K): 35.379
Atomization energy at 0 K (kcal/mol): -2162.5453611421
Atomization energy at 298.15 K (kcal/mol): -2177.3119029301
Atomization enthalpy at 298.15 K (kcal/mol): -2190.352794968
Atomization free energy at 298.15 K (kcal/mol): -2007.6290767671