Molecule SMILES: OC1C2C3CC2(N3)C1=O
Rotational constants A, B, C (GHz): 2.69997, 1.69959, 1.29815
Dipole moment mu (Debye): 2.2668
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 975.4252
Zero-point vibrational energy (Hartree): 0.123953
Internal energy at 0 K (Hartree): -437.739255
Internal energy at 298.15 K (Hartree): -437.731801
Enthalpy at 298.15 K (Hartree): -437.730857
Free energy at 298.15 K (Hartree): -437.771176
Heat capacity at 298.15 K (cal/mol K): 29.005
Atomization energy at 0 K (kcal/mol): -1533.4393507371
Atomization energy at 298.15 K (kcal/mol): -1542.982507609
Atomization enthalpy at 298.15 K (kcal/mol): -1551.872427612
Atomization free energy at 298.15 K (kcal/mol): -1423.7074794161