Molecule SMILES: N#CCCC1COC=N1
Rotational constants A, B, C (GHz): 5.36227, 0.73167, 0.68971
Dipole moment mu (Debye): 4.3863
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1567.2529
Zero-point vibrational energy (Hartree): 0.13748
Internal energy at 0 K (Hartree): -418.039533
Internal energy at 298.15 K (Hartree): -418.031089
Enthalpy at 298.15 K (Hartree): -418.030145
Free energy at 298.15 K (Hartree): -418.073983
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1709.595559744
Atomization energy at 298.15 K (kcal/mol): -1719.4060354501
Atomization enthalpy at 298.15 K (kcal/mol): -1728.888951458
Atomization free energy at 298.15 K (kcal/mol): -1594.713094551