Molecule SMILES: CC1(C)C2OCCC12C
Rotational constants A, B, C (GHz): 2.25707, 1.61072, 1.26403
Dipole moment mu (Debye): 1.4728
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1149.3192
Zero-point vibrational energy (Hartree): 0.205067
Internal energy at 0 K (Hartree): -388.289026
Internal energy at 298.15 K (Hartree): -388.279426
Enthalpy at 298.15 K (Hartree): -388.278482
Free energy at 298.15 K (Hartree): -388.322655
Heat capacity at 298.15 K (cal/mol K): 36.939
Atomization energy at 0 K (kcal/mol): -2162.677765541
Atomization energy at 298.15 K (kcal/mol): -2177.0954123251
Atomization enthalpy at 298.15 K (kcal/mol): -2190.136304363
Atomization free energy at 298.15 K (kcal/mol): -2007.783443981