Molecule SMILES: N#CC#CC1OC1C#N
Rotational constants A, B, C (GHz): 3.21166, 0.87337, 0.71607
Dipole moment mu (Debye): 5.5682
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.3045
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1435.7871
Zero-point vibrational energy (Hartree): 0.064795
Internal energy at 0 K (Hartree): -414.365977
Internal energy at 298.15 K (Hartree): -414.357916
Enthalpy at 298.15 K (Hartree): -414.356971
Free energy at 298.15 K (Hartree): -414.399773
Heat capacity at 298.15 K (cal/mol K): 27.532
Atomization energy at 0 K (kcal/mol): -1287.960967482
Atomization energy at 298.15 K (kcal/mol): -1292.680462671
Atomization enthalpy at 298.15 K (kcal/mol): -1298.60477514
Atomization free energy at 298.15 K (kcal/mol): -1212.780996719