Molecule SMILES: CCC#Cc1cnno1
Rotational constants A, B, C (GHz): 7.0335, 0.66237, 0.60993
Dipole moment mu (Debye): 5.1487
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1765.6446
Zero-point vibrational energy (Hartree): 0.111802
Internal energy at 0 K (Hartree): -416.767443
Internal energy at 298.15 K (Hartree): -416.758959
Enthalpy at 298.15 K (Hartree): -416.758015
Free energy at 298.15 K (Hartree): -416.802375
Heat capacity at 298.15 K (cal/mol K): 29.48
Atomization energy at 0 K (kcal/mol): -1539.1992558481
Atomization energy at 298.15 K (kcal/mol): -1547.2075257061
Atomization enthalpy at 298.15 K (kcal/mol): -1555.504449704
Atomization free energy at 298.15 K (kcal/mol): -1437.9902117651