Molecule SMILES: CCC1(O)CCC2OC12
Rotational constants A, B, C (GHz): 2.87827, 1.27658, 1.20313
Dipole moment mu (Debye): 1.7705
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1165.4258
Zero-point vibrational energy (Hartree): 0.182038
Internal energy at 0 K (Hartree): -424.226239
Internal energy at 298.15 K (Hartree): -424.217261
Enthalpy at 298.15 K (Hartree): -424.216317
Free energy at 298.15 K (Hartree): -424.259571
Heat capacity at 298.15 K (cal/mol K): 34.815
Atomization energy at 0 K (kcal/mol): -1986.9451251091
Atomization energy at 298.15 K (kcal/mol): -1999.975349494
Atomization enthalpy at 298.15 K (kcal/mol): -2011.830249522
Atomization free energy at 298.15 K (kcal/mol): -1844.979371476