Molecule SMILES: CC#CC1=NCCCO1
Rotational constants A, B, C (GHz): 4.8697, 0.82289, 0.72524
Dipole moment mu (Debye): 1.3135
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1588.5564
Zero-point vibrational energy (Hartree): 0.147902
Internal energy at 0 K (Hartree): -401.94335
Internal energy at 298.15 K (Hartree): -401.934256
Enthalpy at 298.15 K (Hartree): -401.933311
Free energy at 298.15 K (Hartree): -401.979312
Heat capacity at 298.15 K (cal/mol K): 31.991
Atomization energy at 0 K (kcal/mol): -1797.844032941
Atomization energy at 298.15 K (kcal/mol): -1808.1358080501
Atomization enthalpy at 298.15 K (kcal/mol): -1818.211092554
Atomization free energy at 298.15 K (kcal/mol): -1677.532987389