Molecule SMILES: C#CC1=NCCCO1
Rotational constants A, B, C (GHz): 5.02794, 1.52627, 1.22045
Dipole moment mu (Debye): 2.108
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 962.7348
Zero-point vibrational energy (Hartree): 0.119607
Internal energy at 0 K (Hartree): -362.641433
Internal energy at 298.15 K (Hartree): -362.634238
Enthalpy at 298.15 K (Hartree): -362.633294
Free energy at 298.15 K (Hartree): -362.672861
Heat capacity at 298.15 K (cal/mol K): 26.922
Atomization energy at 0 K (kcal/mol): -1512.57906905
Atomization energy at 298.15 K (kcal/mol): -1521.396198009
Atomization enthalpy at 298.15 K (kcal/mol): -1529.693749516
Atomization free energy at 298.15 K (kcal/mol): -1411.920977869