Molecule SMILES: N#CC1COC2CNC12
Rotational constants A, B, C (GHz): 3.13728, 1.43411, 1.13885
Dipole moment mu (Debye): 4.0386
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1063.2318
Zero-point vibrational energy (Hartree): 0.138725
Internal energy at 0 K (Hartree): -417.999604
Internal energy at 298.15 K (Hartree): -417.992147
Enthalpy at 298.15 K (Hartree): -417.991203
Free energy at 298.15 K (Hartree): -418.031789
Heat capacity at 298.15 K (cal/mol K): 28.431
Atomization energy at 0 K (kcal/mol): -1684.539752883
Atomization energy at 298.15 K (kcal/mol): -1694.969579972
Atomization enthalpy at 298.15 K (kcal/mol): -1704.45249598
Atomization free energy at 298.15 K (kcal/mol): -1568.235979805