Molecule SMILES: C#CC1=NCC=CCO1
Rotational constants A, B, C (GHz): 3.57982, 1.25353, 0.95873
Dipole moment mu (Debye): 1.7739
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1188.7095
Zero-point vibrational energy (Hartree): 0.123608
Internal energy at 0 K (Hartree): -400.707715
Internal energy at 298.15 K (Hartree): -400.699405
Enthalpy at 298.15 K (Hartree): -400.698461
Free energy at 298.15 K (Hartree): -400.741437
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1650.32356964
Atomization energy at 298.15 K (kcal/mol): -1659.3302063171
Atomization enthalpy at 298.15 K (kcal/mol): -1668.22012632
Atomization free energy at 298.15 K (kcal/mol): -1541.9778657001