Molecule SMILES: CC1=C(CNC1=O)C#C
Rotational constants A, B, C (GHz): 3.12372, 1.29556, 0.92625
Dipole moment mu (Debye): 3.5228
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1202.4476
Zero-point vibrational energy (Hartree): 0.123247
Internal energy at 0 K (Hartree): -400.780847
Internal energy at 298.15 K (Hartree): -400.771839
Enthalpy at 298.15 K (Hartree): -400.770894
Free energy at 298.15 K (Hartree): -400.814882
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -1696.214557828
Atomization energy at 298.15 K (kcal/mol): -1704.7831932231
Atomization enthalpy at 298.15 K (kcal/mol): -1713.672485717
Atomization free energy at 298.15 K (kcal/mol): -1588.065264205