Molecule SMILES: CCC1OC2C(C)C12O
Rotational constants A, B, C (GHz): 2.08411, 1.37139, 1.21932
Dipole moment mu (Debye): 2.1579
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1204.1043
Zero-point vibrational energy (Hartree): 0.180478
Internal energy at 0 K (Hartree): -424.182802
Internal energy at 298.15 K (Hartree): -424.173113
Enthalpy at 298.15 K (Hartree): -424.172169
Free energy at 298.15 K (Hartree): -424.217058
Heat capacity at 298.15 K (cal/mol K): 36.402
Atomization energy at 0 K (kcal/mol): -1959.6880166761
Atomization energy at 298.15 K (kcal/mol): -1972.272082162
Atomization enthalpy at 298.15 K (kcal/mol): -1984.12698219
Atomization free energy at 298.15 K (kcal/mol): -1818.302081359