Molecule SMILES: CCCC(OCC)C=O
Rotational constants A, B, C (GHz): 1.61487, 1.00795, 0.65436
Dipole moment mu (Debye): 2.1566
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1793.3417
Zero-point vibrational energy (Hartree): 0.201754
Internal energy at 0 K (Hartree): -425.438287
Internal energy at 298.15 K (Hartree): -425.426799
Enthalpy at 298.15 K (Hartree): -425.425855
Free energy at 298.15 K (Hartree): -425.476503
Heat capacity at 298.15 K (cal/mol K): 39.471
Atomization energy at 0 K (kcal/mol): -2119.6645336271
Atomization energy at 298.15 K (kcal/mol): -2132.8968159101
Atomization enthalpy at 298.15 K (kcal/mol): -2145.9377079481
Atomization free energy at 298.15 K (kcal/mol): -1967.392572178