Molecule SMILES: N#CCC1NC11COC1
Rotational constants A, B, C (GHz): 5.36757, 0.7964, 0.75954
Dipole moment mu (Debye): 2.9607
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1460.894
Zero-point vibrational energy (Hartree): 0.135936
Internal energy at 0 K (Hartree): -417.965915
Internal energy at 298.15 K (Hartree): -417.957402
Enthalpy at 298.15 K (Hartree): -417.956458
Free energy at 298.15 K (Hartree): -418.000108
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1663.399602182
Atomization energy at 298.15 K (kcal/mol): -1673.166779767
Atomization enthalpy at 298.15 K (kcal/mol): -1682.649695775
Atomization free energy at 298.15 K (kcal/mol): -1548.355867176