Molecule SMILES: O=C1C2CCCC1O2
Rotational constants A, B, C (GHz): 3.26085, 2.11273, 1.94956
Dipole moment mu (Debye): 2.2259
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 774.4859
Zero-point vibrational energy (Hartree): 0.132382
Internal energy at 0 K (Hartree): -383.744203
Internal energy at 298.15 K (Hartree): -383.737745
Enthalpy at 298.15 K (Hartree): -383.736801
Free energy at 298.15 K (Hartree): -383.774758
Heat capacity at 298.15 K (cal/mol K): 25.154
Atomization energy at 0 K (kcal/mol): -1588.9964875611
Atomization energy at 298.15 K (kcal/mol): -1599.164643397
Atomization enthalpy at 298.15 K (kcal/mol): -1608.055190909
Atomization free energy at 298.15 K (kcal/mol): -1481.1571833841