Molecule SMILES: N#CC1CC2NC2CO1
Rotational constants A, B, C (GHz): 3.83775, 1.19067, 1.00328
Dipole moment mu (Debye): 6.0036
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1159.9715
Zero-point vibrational energy (Hartree): 0.13837
Internal energy at 0 K (Hartree): -417.991385
Internal energy at 298.15 K (Hartree): -417.98386
Enthalpy at 298.15 K (Hartree): -417.982916
Free energy at 298.15 K (Hartree): -418.023566
Heat capacity at 298.15 K (cal/mol K): 28.903
Atomization energy at 0 K (kcal/mol): -1679.382256412
Atomization energy at 298.15 K (kcal/mol): -1689.769412889
Atomization enthalpy at 298.15 K (kcal/mol): -1699.252328897
Atomization free energy at 298.15 K (kcal/mol): -1563.075973298