Molecule SMILES: O=CC1(CN=CN1)C#C
Rotational constants A, B, C (GHz): 2.3001, 1.63776, 1.23011
Dipole moment mu (Debye): 1.9189
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1031.0869
Zero-point vibrational energy (Hartree): 0.11171
Internal energy at 0 K (Hartree): -416.78415
Internal energy at 298.15 K (Hartree): -416.775886
Enthalpy at 298.15 K (Hartree): -416.774941
Free energy at 298.15 K (Hartree): -416.817257
Heat capacity at 298.15 K (cal/mol K): 30.342
Atomization energy at 0 K (kcal/mol): -1549.6830487111
Atomization energy at 298.15 K (kcal/mol): -1557.829370549
Atomization enthalpy at 298.15 K (kcal/mol): -1566.125667038
Atomization free energy at 298.15 K (kcal/mol): -1447.328800703