Molecule SMILES: C#CC1(CC1)NC(=O)N
Rotational constants A, B, C (GHz): 2.51103, 1.2268, 1.03864
Dipole moment mu (Debye): 3.4707
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1217.3309
Zero-point vibrational energy (Hartree): 0.134668
Internal energy at 0 K (Hartree): -417.99552
Internal energy at 298.15 K (Hartree): -417.986194
Enthalpy at 298.15 K (Hartree): -417.98525
Free energy at 298.15 K (Hartree): -418.029906
Heat capacity at 298.15 K (cal/mol K): 35.018
Atomization energy at 0 K (kcal/mol): -1681.977006127
Atomization energy at 298.15 K (kcal/mol): -1691.234018895
Atomization enthalpy at 298.15 K (kcal/mol): -1700.716934903
Atomization free energy at 298.15 K (kcal/mol): -1567.054380358