Molecule SMILES: CCC12OC1C1(C)CC21
Rotational constants A, B, C (GHz): 2.77178, 1.2804, 1.13454
Dipole moment mu (Debye): 1.9466
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1219.6724
Zero-point vibrational energy (Hartree): 0.180608
Internal energy at 0 K (Hartree): -387.027168
Internal energy at 298.15 K (Hartree): -387.018146
Enthalpy at 298.15 K (Hartree): -387.017201
Free energy at 298.15 K (Hartree): -387.060697
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -1998.7021337331
Atomization energy at 298.15 K (kcal/mol): -2011.705375231
Atomization enthalpy at 298.15 K (kcal/mol): -2023.55964775
Atomization free energy at 298.15 K (kcal/mol): -1857.116023045