Molecule SMILES: CCC1CC2OC2C1O
Rotational constants A, B, C (GHz): 2.87277, 1.26339, 1.00792
Dipole moment mu (Debye): 2.3161
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1246.6482
Zero-point vibrational energy (Hartree): 0.183252
Internal energy at 0 K (Hartree): -424.220229
Internal energy at 298.15 K (Hartree): -424.211543
Enthalpy at 298.15 K (Hartree): -424.210598
Free energy at 298.15 K (Hartree): -424.253793
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -1983.1737960191
Atomization energy at 298.15 K (kcal/mol): -1996.3872530321
Atomization enthalpy at 298.15 K (kcal/mol): -2008.241525551
Atomization free energy at 298.15 K (kcal/mol): -1841.353624474