Molecule SMILES: N#CCC1NC2COC12
Rotational constants A, B, C (GHz): 4.17341, 1.02724, 0.957
Dipole moment mu (Debye): 4.6252
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1232.0334
Zero-point vibrational energy (Hartree): 0.137124
Internal energy at 0 K (Hartree): -417.969187
Internal energy at 298.15 K (Hartree): -417.961324
Enthalpy at 298.15 K (Hartree): -417.96038
Free energy at 298.15 K (Hartree): -418.002334
Heat capacity at 298.15 K (cal/mol K): 29.268
Atomization energy at 0 K (kcal/mol): -1665.45281163
Atomization energy at 298.15 K (kcal/mol): -1675.627870065
Atomization enthalpy at 298.15 K (kcal/mol): -1685.110786073
Atomization free energy at 298.15 K (kcal/mol): -1549.75270221