Molecule SMILES: CC1(N=CNC1=O)C#C
Rotational constants A, B, C (GHz): 2.29951, 1.63903, 1.41246
Dipole moment mu (Debye): 2.6143
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 990.6144
Zero-point vibrational energy (Hartree): 0.111672
Internal energy at 0 K (Hartree): -416.818337
Internal energy at 298.15 K (Hartree): -416.80992
Enthalpy at 298.15 K (Hartree): -416.808976
Free energy at 298.15 K (Hartree): -416.851202
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1571.135698894
Atomization energy at 298.15 K (kcal/mol): -1579.186011855
Atomization enthalpy at 298.15 K (kcal/mol): -1587.482935853
Atomization free energy at 298.15 K (kcal/mol): -1468.629593708