Molecule SMILES: C#CC1=NCCCCO1
Rotational constants A, B, C (GHz): 3.41461, 1.20992, 0.95074
Dipole moment mu (Debye): 2.1428
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1236.1729
Zero-point vibrational energy (Hartree): 0.147992
Internal energy at 0 K (Hartree): -401.921828
Internal energy at 298.15 K (Hartree): -401.913425
Enthalpy at 298.15 K (Hartree): -401.912481
Free energy at 298.15 K (Hartree): -401.955012
Heat capacity at 298.15 K (cal/mol K): 31.85
Atomization energy at 0 K (kcal/mol): -1784.338784243
Atomization energy at 298.15 K (kcal/mol): -1795.0641680711
Atomization enthalpy at 298.15 K (kcal/mol): -1805.140080084
Atomization free energy at 298.15 K (kcal/mol): -1662.284518689