Molecule SMILES: N#CC1OC1CN1CC1
Rotational constants A, B, C (GHz): 3.48933, 0.93943, 0.8473
Dipole moment mu (Debye): 2.5969
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1370.6939
Zero-point vibrational energy (Hartree): 0.135242
Internal energy at 0 K (Hartree): -417.955494
Internal energy at 298.15 K (Hartree): -417.946914
Enthalpy at 298.15 K (Hartree): -417.945969
Free energy at 298.15 K (Hartree): -417.989829
Heat capacity at 298.15 K (cal/mol K): 30.8
Atomization energy at 0 K (kcal/mol): -1656.860330893
Atomization energy at 298.15 K (kcal/mol): -1666.585465375
Atomization enthalpy at 298.15 K (kcal/mol): -1676.067753874
Atomization free energy at 298.15 K (kcal/mol): -1541.905702165