Molecule SMILES: N#CC12CN3CC(O1)C23
Rotational constants A, B, C (GHz): 4.15884, 1.45569, 1.28382
Dipole moment mu (Debye): 3.7799
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 958.8817
Zero-point vibrational energy (Hartree): 0.114072
Internal energy at 0 K (Hartree): -416.737746
Internal energy at 298.15 K (Hartree): -416.731151
Enthalpy at 298.15 K (Hartree): -416.730207
Free energy at 298.15 K (Hartree): -416.768687
Heat capacity at 298.15 K (cal/mol K): 26.055
Atomization energy at 0 K (kcal/mol): -1520.564121075
Atomization energy at 298.15 K (kcal/mol): -1529.757755434
Atomization enthalpy at 298.15 K (kcal/mol): -1538.054679432
Atomization free energy at 298.15 K (kcal/mol): -1416.850688573