Molecule SMILES: CCC#CC1=NCCO1
Rotational constants A, B, C (GHz): 5.93933, 0.65731, 0.60291
Dipole moment mu (Debye): 0.987
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1871.1816
Zero-point vibrational energy (Hartree): 0.147627
Internal energy at 0 K (Hartree): -401.943626
Internal energy at 298.15 K (Hartree): -401.93426
Enthalpy at 298.15 K (Hartree): -401.933316
Free energy at 298.15 K (Hartree): -401.980016
Heat capacity at 298.15 K (cal/mol K): 32.073
Atomization energy at 0 K (kcal/mol): -1798.017225425
Atomization energy at 298.15 K (kcal/mol): -1808.1383180861
Atomization enthalpy at 298.15 K (kcal/mol): -1818.214230099
Atomization free energy at 298.15 K (kcal/mol): -1677.974753725