Molecule SMILES: CN1CC(NC1=O)C#C
Rotational constants A, B, C (GHz): 2.8495, 1.26842, 1.07273
Dipole moment mu (Debye): 3.6005
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1168.0422
Zero-point vibrational energy (Hartree): 0.136534
Internal energy at 0 K (Hartree): -418.020097
Internal energy at 298.15 K (Hartree): -418.011333
Enthalpy at 298.15 K (Hartree): -418.010389
Free energy at 298.15 K (Hartree): -418.053737
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1697.39929482
Atomization energy at 298.15 K (kcal/mol): -1707.008967646
Atomization enthalpy at 298.15 K (kcal/mol): -1716.491883654
Atomization free energy at 298.15 K (kcal/mol): -1582.008547337