Molecule SMILES: CC1C(N1C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.47551, 1.06704, 1.00571
Dipole moment mu (Debye): 3.315
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1317.8678
Zero-point vibrational energy (Hartree): 0.144088
Internal energy at 0 K (Hartree): -401.896641
Internal energy at 298.15 K (Hartree): -401.886704
Enthalpy at 298.15 K (Hartree): -401.88576
Free energy at 298.15 K (Hartree): -401.931767
Heat capacity at 298.15 K (cal/mol K): 35.435
Atomization energy at 0 K (kcal/mol): -1768.53371506
Atomization energy at 298.15 K (kcal/mol): -1778.2965000821
Atomization enthalpy at 298.15 K (kcal/mol): -1788.372412095
Atomization free energy at 298.15 K (kcal/mol): -1647.698071984