Molecule SMILES: O=C1C(CC#C)C2CN12
Rotational constants A, B, C (GHz): 3.40488, 1.18097, 0.96438
Dipole moment mu (Debye): 3.8291
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1197.5979
Zero-point vibrational energy (Hartree): 0.12298
Internal energy at 0 K (Hartree): -400.688325
Internal energy at 298.15 K (Hartree): -400.68005
Enthalpy at 298.15 K (Hartree): -400.679106
Free energy at 298.15 K (Hartree): -400.721776
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1638.1561701301
Atomization energy at 298.15 K (kcal/mol): -1647.1847696221
Atomization enthalpy at 298.15 K (kcal/mol): -1656.074689625
Atomization free energy at 298.15 K (kcal/mol): -1529.6404112511