Molecule SMILES: CCC1(O)CC2OCC12
Rotational constants A, B, C (GHz): 2.85908, 1.2531, 1.15731
Dipole moment mu (Debye): 1.5193
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1185.4021
Zero-point vibrational energy (Hartree): 0.181576
Internal energy at 0 K (Hartree): -424.190871
Internal energy at 298.15 K (Hartree): -424.181881
Enthalpy at 298.15 K (Hartree): -424.180937
Free energy at 298.15 K (Hartree): -424.22469
Heat capacity at 298.15 K (cal/mol K): 34.559
Atomization energy at 0 K (kcal/mol): -1964.7513867971
Atomization energy at 298.15 K (kcal/mol): -1977.774081074
Atomization enthalpy at 298.15 K (kcal/mol): -1989.628981102
Atomization free energy at 298.15 K (kcal/mol): -1823.091230047