Molecule SMILES: NC(=O)N1CC1CC#C
Rotational constants A, B, C (GHz): 2.92191, 1.17292, 0.90748
Dipole moment mu (Debye): 3.631
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1269.5125
Zero-point vibrational energy (Hartree): 0.134606
Internal energy at 0 K (Hartree): -417.980951
Internal energy at 298.15 K (Hartree): -417.971679
Enthalpy at 298.15 K (Hartree): -417.970735
Free energy at 298.15 K (Hartree): -418.015576
Heat capacity at 298.15 K (cal/mol K): 34.062
Atomization energy at 0 K (kcal/mol): -1672.834827506
Atomization energy at 298.15 K (kcal/mol): -1682.12572576
Atomization enthalpy at 298.15 K (kcal/mol): -1691.608641768
Atomization free energy at 298.15 K (kcal/mol): -1558.062176388