Molecule SMILES: CC#Cc1cnco1
Rotational constants A, B, C (GHz): 9.28887, 1.01379, 0.91929
Dipole moment mu (Debye): 2.4298
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1206.4975
Zero-point vibrational energy (Hartree): 0.09593
Internal energy at 0 K (Hartree): -361.474696
Internal energy at 298.15 K (Hartree): -361.467289
Enthalpy at 298.15 K (Hartree): -361.466345
Free energy at 298.15 K (Hartree): -361.508578
Heat capacity at 298.15 K (cal/mol K): 25.14
Atomization energy at 0 K (kcal/mol): -1408.292720831
Atomization energy at 298.15 K (kcal/mol): -1415.1997123941
Atomization enthalpy at 298.15 K (kcal/mol): -1422.311271891
Atomization free energy at 298.15 K (kcal/mol): -1322.5454985081