Molecule SMILES: C#CCCC1COC=N1
Rotational constants A, B, C (GHz): 5.36833, 0.72886, 0.6873
Dipole moment mu (Debye): 1.6299
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1606.5645
Zero-point vibrational energy (Hartree): 0.147601
Internal energy at 0 K (Hartree): -401.930523
Internal energy at 298.15 K (Hartree): -401.921677
Enthalpy at 298.15 K (Hartree): -401.920733
Free energy at 298.15 K (Hartree): -401.9652
Heat capacity at 298.15 K (cal/mol K): 31.869
Atomization energy at 0 K (kcal/mol): -1789.7949749981
Atomization energy at 298.15 K (kcal/mol): -1800.2423723391
Atomization enthalpy at 298.15 K (kcal/mol): -1810.318284352
Atomization free energy at 298.15 K (kcal/mol): -1668.6775803811