Molecule SMILES: N#CC12CNC1COC2
Rotational constants A, B, C (GHz): 2.35013, 1.71366, 1.27878
Dipole moment mu (Debye): 3.8231
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1017.9482
Zero-point vibrational energy (Hartree): 0.138692
Internal energy at 0 K (Hartree): -417.994648
Internal energy at 298.15 K (Hartree): -417.98711
Enthalpy at 298.15 K (Hartree): -417.986165
Free energy at 298.15 K (Hartree): -418.026859
Heat capacity at 298.15 K (cal/mol K): 28.603
Atomization energy at 0 K (kcal/mol): -1681.429818279
Atomization energy at 298.15 K (kcal/mol): -1691.808817139
Atomization enthalpy at 298.15 K (kcal/mol): -1701.291105638
Atomization free energy at 298.15 K (kcal/mol): -1565.142360435