Molecule SMILES: CCC1CC2OC12CO
Rotational constants A, B, C (GHz): 3.25353, 1.03098, 0.8984
Dipole moment mu (Debye): 1.9856
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1382.1809
Zero-point vibrational energy (Hartree): 0.181425
Internal energy at 0 K (Hartree): -424.191826
Internal energy at 298.15 K (Hartree): -424.182468
Enthalpy at 298.15 K (Hartree): -424.181524
Free energy at 298.15 K (Hartree): -424.226053
Heat capacity at 298.15 K (cal/mol K): 35.114
Atomization energy at 0 K (kcal/mol): -1965.3506578921
Atomization energy at 298.15 K (kcal/mol): -1978.142428857
Atomization enthalpy at 298.15 K (kcal/mol): -1989.9973288851
Atomization free energy at 298.15 K (kcal/mol): -1823.946524814