Molecule SMILES: N#CCC1COC=N1
Rotational constants A, B, C (GHz): 6.05903, 1.23484, 1.08376
Dipole moment mu (Debye): 4.9281
Isotropic polarizability alpha (Bohr^3): 62.15
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1023.6104
Zero-point vibrational energy (Hartree): 0.108842
Internal energy at 0 K (Hartree): -378.746973
Internal energy at 298.15 K (Hartree): -378.739827
Enthalpy at 298.15 K (Hartree): -378.738883
Free energy at 298.15 K (Hartree): -378.779384
Heat capacity at 298.15 K (cal/mol K): 24.888
Atomization energy at 0 K (kcal/mol): -1430.2021975661
Atomization energy at 298.15 K (kcal/mol): -1438.160894213
Atomization enthalpy at 298.15 K (kcal/mol): -1445.865449715
Atomization free energy at 298.15 K (kcal/mol): -1336.538321699