Molecule SMILES: N#CC1OCC2CNC12
Rotational constants A, B, C (GHz): 2.788, 1.58025, 1.20907
Dipole moment mu (Debye): 5.3493
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1033.4416
Zero-point vibrational energy (Hartree): 0.138645
Internal energy at 0 K (Hartree): -417.990206
Internal energy at 298.15 K (Hartree): -417.982692
Enthalpy at 298.15 K (Hartree): -417.981747
Free energy at 298.15 K (Hartree): -418.022739
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1678.642423301
Atomization energy at 298.15 K (kcal/mol): -1689.036482377
Atomization enthalpy at 298.15 K (kcal/mol): -1698.518770876
Atomization free energy at 298.15 K (kcal/mol): -1562.557023355