Molecule SMILES: CCC1(NCC1=O)C#C
Rotational constants A, B, C (GHz): 2.039, 1.42143, 1.2198
Dipole moment mu (Debye): 2.2421
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1158.3234
Zero-point vibrational energy (Hartree): 0.144981
Internal energy at 0 K (Hartree): -401.909467
Internal energy at 298.15 K (Hartree): -401.899926
Enthalpy at 298.15 K (Hartree): -401.898982
Free energy at 298.15 K (Hartree): -401.943945
Heat capacity at 298.15 K (cal/mol K): 34.853
Atomization energy at 0 K (kcal/mol): -1776.582145494
Atomization energy at 298.15 K (kcal/mol): -1786.5934240801
Atomization enthalpy at 298.15 K (kcal/mol): -1796.669336093
Atomization free energy at 298.15 K (kcal/mol): -1655.339876586