Molecule SMILES: N#CC1COCC2NC12
Rotational constants A, B, C (GHz): 2.78218, 1.53975, 1.21591
Dipole moment mu (Debye): 5.8763
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1038.6869
Zero-point vibrational energy (Hartree): 0.138752
Internal energy at 0 K (Hartree): -417.991855
Internal energy at 298.15 K (Hartree): -417.984371
Enthalpy at 298.15 K (Hartree): -417.983427
Free energy at 298.15 K (Hartree): -418.024065
Heat capacity at 298.15 K (cal/mol K): 28.629
Atomization energy at 0 K (kcal/mol): -1679.677185642
Atomization energy at 298.15 K (kcal/mol): -1690.090069988
Atomization enthalpy at 298.15 K (kcal/mol): -1699.572985996
Atomization free energy at 298.15 K (kcal/mol): -1563.389100289