Molecule SMILES: O=C1CC2C(C#C)N2C1
Rotational constants A, B, C (GHz): 2.41472, 1.69672, 1.35116
Dipole moment mu (Debye): 1.9386
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 985.901
Zero-point vibrational energy (Hartree): 0.123589
Internal energy at 0 K (Hartree): -400.712689
Internal energy at 298.15 K (Hartree): -400.704931
Enthalpy at 298.15 K (Hartree): -400.703987
Free energy at 298.15 K (Hartree): -400.745164
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1653.4447994061
Atomization energy at 298.15 K (kcal/mol): -1662.797821051
Atomization enthalpy at 298.15 K (kcal/mol): -1671.687741054
Atomization free energy at 298.15 K (kcal/mol): -1544.316591743