Molecule SMILES: N#CC1CN1CC1CO1
Rotational constants A, B, C (GHz): 3.50071, 0.9009, 0.80282
Dipole moment mu (Debye): 4.0483
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1409.2583
Zero-point vibrational energy (Hartree): 0.135342
Internal energy at 0 K (Hartree): -417.955552
Internal energy at 298.15 K (Hartree): -417.946937
Enthalpy at 298.15 K (Hartree): -417.945993
Free energy at 298.15 K (Hartree): -417.989981
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1656.896726415
Atomization energy at 298.15 K (kcal/mol): -1666.599898082
Atomization enthalpy at 298.15 K (kcal/mol): -1676.08281409
Atomization free energy at 298.15 K (kcal/mol): -1542.001083533