Molecule SMILES: OC1CC2(O)CC12
Rotational constants A, B, C (GHz): 5.86137, 2.11734, 1.85161
Dipole moment mu (Debye): 1.5198
Isotropic polarizability alpha (Bohr^3): 56.84
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 701.3333
Zero-point vibrational energy (Hartree): 0.124521
Internal energy at 0 K (Hartree): -345.613396
Internal energy at 298.15 K (Hartree): -345.606614
Enthalpy at 298.15 K (Hartree): -345.60567
Free energy at 298.15 K (Hartree): -345.643626
Heat capacity at 298.15 K (cal/mol K): 26.109
Atomization energy at 0 K (kcal/mol): -1410.7619687461
Atomization energy at 298.15 K (kcal/mol): -1419.837631413
Atomization enthalpy at 298.15 K (kcal/mol): -1428.135810429
Atomization free energy at 298.15 K (kcal/mol): -1311.845842549