Molecule SMILES: CCC1C2OCCC12O
Rotational constants A, B, C (GHz): 2.31429, 1.38984, 1.09585
Dipole moment mu (Debye): 1.4402
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1220.1739
Zero-point vibrational energy (Hartree): 0.182072
Internal energy at 0 K (Hartree): -424.210513
Internal energy at 298.15 K (Hartree): -424.201338
Enthalpy at 298.15 K (Hartree): -424.200394
Free energy at 298.15 K (Hartree): -424.244633
Heat capacity at 298.15 K (cal/mol K): 34.728
Atomization energy at 0 K (kcal/mol): -1977.0769185751
Atomization energy at 298.15 K (kcal/mol): -1989.9835236871
Atomization enthalpy at 298.15 K (kcal/mol): -2001.8384237151
Atomization free energy at 298.15 K (kcal/mol): -1835.6056420341