Molecule SMILES: CCCC1COCO1
Rotational constants A, B, C (GHz): 5.59744, 1.0092, 0.92002
Dipole moment mu (Debye): 1.2906
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 1309.0472
Zero-point vibrational energy (Hartree): 0.177385
Internal energy at 0 K (Hartree): -386.146406
Internal energy at 298.15 K (Hartree): -386.137751
Enthalpy at 298.15 K (Hartree): -386.136807
Free energy at 298.15 K (Hartree): -386.18068
Heat capacity at 298.15 K (cal/mol K): 30.657
Atomization energy at 0 K (kcal/mol): -1840.6972500601
Atomization energy at 298.15 K (kcal/mol): -1853.040979599
Atomization enthalpy at 298.15 K (kcal/mol): -1864.303511131
Atomization free energy at 298.15 K (kcal/mol): -1708.4497283101