Molecule SMILES: N#CC1OC1C1CN1
Rotational constants A, B, C (GHz): 3.73419, 1.71761, 1.35394
Dipole moment mu (Debye): 4.4324
Isotropic polarizability alpha (Bohr^3): 62.13
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 889.7358
Zero-point vibrational energy (Hartree): 0.107548
Internal energy at 0 K (Hartree): -378.672604
Internal energy at 298.15 K (Hartree): -378.665381
Enthalpy at 298.15 K (Hartree): -378.664436
Free energy at 298.15 K (Hartree): -378.704563
Heat capacity at 298.15 K (cal/mol K): 25.853
Atomization energy at 0 K (kcal/mol): -1383.534980745
Atomization energy at 298.15 K (kcal/mol): -1391.445359199
Atomization enthalpy at 298.15 K (kcal/mol): -1399.149287192
Atomization free energy at 298.15 K (kcal/mol): -1289.58747081