Molecule SMILES: C#CCCc1cocn1
Rotational constants A, B, C (GHz): 6.95769, 0.7237, 0.68137
Dipole moment mu (Debye): 1.5398
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1575.4287
Zero-point vibrational energy (Hartree): 0.124327
Internal energy at 0 K (Hartree): -400.748457
Internal energy at 298.15 K (Hartree): -400.740139
Enthalpy at 298.15 K (Hartree): -400.739195
Free energy at 298.15 K (Hartree): -400.782499
Heat capacity at 298.15 K (cal/mol K): 30.055
Atomization energy at 0 K (kcal/mol): -1675.889541318
Atomization energy at 298.15 K (kcal/mol): -1684.8911579231
Atomization enthalpy at 298.15 K (kcal/mol): -1693.781077926
Atomization free energy at 298.15 K (kcal/mol): -1567.744640258