Molecule SMILES: O=CC1C2CN2C1C#C
Rotational constants A, B, C (GHz): 2.15818, 1.74929, 1.23972
Dipole moment mu (Debye): 1.6121
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1032.1147
Zero-point vibrational energy (Hartree): 0.122562
Internal energy at 0 K (Hartree): -400.665038
Internal energy at 298.15 K (Hartree): -400.656788
Enthalpy at 298.15 K (Hartree): -400.655844
Free energy at 298.15 K (Hartree): -400.698266
Heat capacity at 298.15 K (cal/mol K): 30.495
Atomization energy at 0 K (kcal/mol): -1623.543368047
Atomization energy at 298.15 K (kcal/mol): -1632.587655264
Atomization enthalpy at 298.15 K (kcal/mol): -1641.477575267
Atomization free energy at 298.15 K (kcal/mol): -1514.8876746611