Molecule SMILES: CC#CCCCC(=O)N
Rotational constants A, B, C (GHz): 5.47309, 0.48652, 0.45719
Dipole moment mu (Debye): 3.2989
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 2362.3111
Zero-point vibrational energy (Hartree): 0.168085
Internal energy at 0 K (Hartree): -403.169411
Internal energy at 298.15 K (Hartree): -403.157839
Enthalpy at 298.15 K (Hartree): -403.156895
Free energy at 298.15 K (Hartree): -403.209865
Heat capacity at 298.15 K (cal/mol K): 38.394
Atomization energy at 0 K (kcal/mol): -1939.3567250761
Atomization energy at 298.15 K (kcal/mol): -1949.8706383711
Atomization enthalpy at 298.15 K (kcal/mol): -1961.132542394
Atomization free energy at 298.15 K (kcal/mol): -1808.4934881801