Molecule SMILES: CC1C(C)C2OCCC12
Rotational constants A, B, C (GHz): 2.15961, 1.73644, 1.34874
Dipole moment mu (Debye): 1.4575
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1101.6265
Zero-point vibrational energy (Hartree): 0.207386
Internal energy at 0 K (Hartree): -388.29351
Internal energy at 298.15 K (Hartree): -388.284747
Enthalpy at 298.15 K (Hartree): -388.283803
Free energy at 298.15 K (Hartree): -388.326574
Heat capacity at 298.15 K (cal/mol K): 34.371
Atomization energy at 0 K (kcal/mol): -2165.4915158971
Atomization energy at 298.15 K (kcal/mol): -2180.4343877141
Atomization enthalpy at 298.15 K (kcal/mol): -2193.475279752
Atomization free energy at 298.15 K (kcal/mol): -2010.2426517521