Molecule SMILES: C#CC1=CNC(=O)C1
Rotational constants A, B, C (GHz): 6.78137, 1.27496, 1.08035
Dipole moment mu (Debye): 2.6554
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1008.2909
Zero-point vibrational energy (Hartree): 0.09535
Internal energy at 0 K (Hartree): -361.482406
Internal energy at 298.15 K (Hartree): -361.475279
Enthalpy at 298.15 K (Hartree): -361.474335
Free energy at 298.15 K (Hartree): -361.513688
Heat capacity at 298.15 K (cal/mol K): 26.768
Atomization energy at 0 K (kcal/mol): -1413.1308152211
Atomization energy at 298.15 K (kcal/mol): -1420.213509304
Atomization enthalpy at 298.15 K (kcal/mol): -1427.325068801
Atomization free energy at 298.15 K (kcal/mol): -1325.7520694981