Molecule SMILES: CCC#CCC(=O)NC
Rotational constants A, B, C (GHz): 3.69409, 0.63402, 0.55019
Dipole moment mu (Debye): 4.0
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 2033.1496
Zero-point vibrational energy (Hartree): 0.168922
Internal energy at 0 K (Hartree): -403.166085
Internal energy at 298.15 K (Hartree): -403.154984
Enthalpy at 298.15 K (Hartree): -403.154039
Free energy at 298.15 K (Hartree): -403.204603
Heat capacity at 298.15 K (cal/mol K): 37.533
Atomization energy at 0 K (kcal/mol): -1937.2696301421
Atomization energy at 298.15 K (kcal/mol): -1948.0791001761
Atomization enthalpy at 298.15 K (kcal/mol): -1959.34037669
Atomization free energy at 298.15 K (kcal/mol): -1805.1915358221