Molecule SMILES: N#CC12OC1CN1CC21
Rotational constants A, B, C (GHz): 3.48885, 1.44383, 1.25435
Dipole moment mu (Debye): 3.282
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 991.8248
Zero-point vibrational energy (Hartree): 0.113869
Internal energy at 0 K (Hartree): -416.769876
Internal energy at 298.15 K (Hartree): -416.762995
Enthalpy at 298.15 K (Hartree): -416.762051
Free energy at 298.15 K (Hartree): -416.801125
Heat capacity at 298.15 K (cal/mol K): 26.946
Atomization energy at 0 K (kcal/mol): -1540.7259852451
Atomization energy at 298.15 K (kcal/mol): -1549.74015203
Atomization enthalpy at 298.15 K (kcal/mol): -1558.037076028
Atomization free energy at 298.15 K (kcal/mol): -1437.205825515