Molecule SMILES: N#CC1NCC2OC12
Rotational constants A, B, C (GHz): 4.45911, 1.73574, 1.4265
Dipole moment mu (Debye): 5.7085
Isotropic polarizability alpha (Bohr^3): 61.33
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 847.2622
Zero-point vibrational energy (Hartree): 0.108777
Internal energy at 0 K (Hartree): -378.70299
Internal energy at 298.15 K (Hartree): -378.696377
Enthalpy at 298.15 K (Hartree): -378.695433
Free energy at 298.15 K (Hartree): -378.733926
Heat capacity at 298.15 K (cal/mol K): 24.689
Atomization energy at 0 K (kcal/mol): -1402.602469219
Atomization energy at 298.15 K (kcal/mol): -1410.895628163
Atomization enthalpy at 298.15 K (kcal/mol): -1418.600183665
Atomization free energy at 298.15 K (kcal/mol): -1308.013017577