Molecule SMILES: C1C2CCCC1O2
Rotational constants A, B, C (GHz): 3.94208, 3.31237, 2.56577
Dipole moment mu (Debye): 1.6059
Isotropic polarizability alpha (Bohr^3): 62.2
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 620.0666
Zero-point vibrational energy (Hartree): 0.151884
Internal energy at 0 K (Hartree): -309.712115
Internal energy at 298.15 K (Hartree): -309.70644
Enthalpy at 298.15 K (Hartree): -309.705496
Free energy at 298.15 K (Hartree): -309.741317
Heat capacity at 298.15 K (cal/mol K): 22.916
Atomization energy at 0 K (kcal/mol): -1609.042262566
Atomization energy at 298.15 K (kcal/mol): -1620.590310693
Atomization enthalpy at 298.15 K (kcal/mol): -1630.074481719
Atomization free energy at 298.15 K (kcal/mol): -1496.366119017