Molecule SMILES: O=CC1(CNC1=O)C#C
Rotational constants A, B, C (GHz): 1.86608, 1.69658, 1.28346
Dipole moment mu (Debye): 3.0219
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1040.3741
Zero-point vibrational energy (Hartree): 0.09847
Internal energy at 0 K (Hartree): -436.673411
Internal energy at 298.15 K (Hartree): -436.664641
Enthalpy at 298.15 K (Hartree): -436.663697
Free energy at 298.15 K (Hartree): -436.707277
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -1492.464268055
Atomization energy at 298.15 K (kcal/mol): -1499.4045175951
Atomization enthalpy at 298.15 K (kcal/mol): -1507.108445588
Atomization free energy at 298.15 K (kcal/mol): -1397.323863511