Molecule SMILES: CCC1OC1(C)C1CC1
Rotational constants A, B, C (GHz): 3.20305, 0.99205, 0.85619
Dipole moment mu (Debye): 1.6673
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3509
Electronic spatial extent r2 (Bohr^2): 1478.5717
Zero-point vibrational energy (Hartree): 0.203732
Internal energy at 0 K (Hartree): -388.27291
Internal energy at 298.15 K (Hartree): -388.262714
Enthalpy at 298.15 K (Hartree): -388.26177
Free energy at 298.15 K (Hartree): -388.308364
Heat capacity at 298.15 K (cal/mol K): 37.832
Atomization energy at 0 K (kcal/mol): -2152.5648304971
Atomization energy at 298.15 K (kcal/mol): -2166.608481917
Atomization enthalpy at 298.15 K (kcal/mol): -2179.649373955
Atomization free energy at 298.15 K (kcal/mol): -1998.815712862