Molecule SMILES: CCCCC(=N)NC=O
Rotational constants A, B, C (GHz): 6.37363, 0.5589, 0.5204
Dipole moment mu (Debye): 4.503
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 2113.8155
Zero-point vibrational energy (Hartree): 0.181805
Internal energy at 0 K (Hartree): -420.45229
Internal energy at 298.15 K (Hartree): -420.441822
Enthalpy at 298.15 K (Hartree): -420.440877
Free energy at 298.15 K (Hartree): -420.489006
Heat capacity at 298.15 K (cal/mol K): 36.617
Atomization energy at 0 K (kcal/mol): -1967.919052229
Atomization energy at 298.15 K (kcal/mol): -1980.0136606951
Atomization enthalpy at 298.15 K (kcal/mol): -1991.867933214
Atomization free energy at 298.15 K (kcal/mol): -1827.7165988861