Molecule SMILES: OC12C3CC1(CC2=O)N3
Rotational constants A, B, C (GHz): 2.91407, 1.70118, 1.48096
Dipole moment mu (Debye): 0.9172
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 918.9377
Zero-point vibrational energy (Hartree): 0.123558
Internal energy at 0 K (Hartree): -437.748399
Internal energy at 298.15 K (Hartree): -437.740997
Enthalpy at 298.15 K (Hartree): -437.740053
Free energy at 298.15 K (Hartree): -437.779847
Heat capacity at 298.15 K (cal/mol K): 29.583
Atomization energy at 0 K (kcal/mol): -1539.1772930331
Atomization energy at 298.15 K (kcal/mol): -1548.753080373
Atomization enthalpy at 298.15 K (kcal/mol): -1557.643000376
Atomization free energy at 298.15 K (kcal/mol): -1429.1486099551