Molecule SMILES: N#CCNC12CC1OC2
Rotational constants A, B, C (GHz): 5.48032, 0.77374, 0.74065
Dipole moment mu (Debye): 2.517
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1488.831
Zero-point vibrational energy (Hartree): 0.135773
Internal energy at 0 K (Hartree): -417.952513
Internal energy at 298.15 K (Hartree): -417.944093
Enthalpy at 298.15 K (Hartree): -417.943149
Free energy at 298.15 K (Hartree): -417.986527
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1654.989726564
Atomization energy at 298.15 K (kcal/mol): -1664.815262486
Atomization enthalpy at 298.15 K (kcal/mol): -1674.298178494
Atomization free energy at 298.15 K (kcal/mol): -1539.833667447