Molecule SMILES: COCCC1CCC1=O
Rotational constants A, B, C (GHz): 3.79561, 0.75079, 0.65428
Dipole moment mu (Debye): 2.1593
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1744.0242
Zero-point vibrational energy (Hartree): 0.180448
Internal energy at 0 K (Hartree): -424.225832
Internal energy at 298.15 K (Hartree): -424.21578
Enthalpy at 298.15 K (Hartree): -424.214836
Free energy at 298.15 K (Hartree): -424.262145
Heat capacity at 298.15 K (cal/mol K): 35.288
Atomization energy at 0 K (kcal/mol): -1986.6897289461
Atomization energy at 298.15 K (kcal/mol): -1999.0460086651
Atomization enthalpy at 298.15 K (kcal/mol): -2010.900908693
Atomization free energy at 298.15 K (kcal/mol): -1846.594579642