Molecule SMILES: CCCCC(=O)NC=O
Rotational constants A, B, C (GHz): 6.55719, 0.55661, 0.5196
Dipole moment mu (Debye): 5.5394
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 2105.0202
Zero-point vibrational energy (Hartree): 0.168701
Internal energy at 0 K (Hartree): -440.346095
Internal energy at 298.15 K (Hartree): -440.335488
Enthalpy at 298.15 K (Hartree): -440.334544
Free energy at 298.15 K (Hartree): -440.383575
Heat capacity at 298.15 K (cal/mol K): 36.096
Atomization energy at 0 K (kcal/mol): -1913.5516724691
Atomization energy at 298.15 K (kcal/mol): -1924.6705044401
Atomization enthalpy at 298.15 K (kcal/mol): -1935.932408463
Atomization free energy at 298.15 K (kcal/mol): -1780.5662001351