Molecule SMILES: C#CCCN1CC(=O)C1
Rotational constants A, B, C (GHz): 7.15181, 0.63703, 0.61148
Dipole moment mu (Debye): 1.88
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1753.6955
Zero-point vibrational energy (Hartree): 0.144881
Internal energy at 0 K (Hartree): -401.900654
Internal energy at 298.15 K (Hartree): -401.89141
Enthalpy at 298.15 K (Hartree): -401.890465
Free energy at 298.15 K (Hartree): -401.935513
Heat capacity at 298.15 K (cal/mol K): 33.502
Atomization energy at 0 K (kcal/mol): -1771.051908677
Atomization energy at 298.15 K (kcal/mol): -1781.2495574361
Atomization enthalpy at 298.15 K (kcal/mol): -1791.32484194
Atomization free energy at 298.15 K (kcal/mol): -1650.0487206981