Molecule SMILES: CC12NC(=O)C1C2C#C
Rotational constants A, B, C (GHz): 2.04309, 1.80131, 1.17439
Dipole moment mu (Debye): 3.7805
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1074.2707
Zero-point vibrational energy (Hartree): 0.122665
Internal energy at 0 K (Hartree): -400.712816
Internal energy at 298.15 K (Hartree): -400.704426
Enthalpy at 298.15 K (Hartree): -400.703482
Free energy at 298.15 K (Hartree): -400.745605
Heat capacity at 298.15 K (cal/mol K): 31.949
Atomization energy at 0 K (kcal/mol): -1653.524493049
Atomization energy at 298.15 K (kcal/mol): -1662.480929006
Atomization enthalpy at 298.15 K (kcal/mol): -1671.370849009
Atomization free energy at 298.15 K (kcal/mol): -1544.593323212