Molecule SMILES: CN1C2C3C1C(=O)C23O
Rotational constants A, B, C (GHz): 2.50521, 1.76719, 1.4472
Dipole moment mu (Debye): 1.783
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 951.7368
Zero-point vibrational energy (Hartree): 0.123062
Internal energy at 0 K (Hartree): -437.821445
Internal energy at 298.15 K (Hartree): -437.813685
Enthalpy at 298.15 K (Hartree): -437.812741
Free energy at 298.15 K (Hartree): -437.853353
Heat capacity at 298.15 K (cal/mol K): 30.107
Atomization energy at 0 K (kcal/mol): -1585.014315447
Atomization energy at 298.15 K (kcal/mol): -1594.3654545651
Atomization enthalpy at 298.15 K (kcal/mol): -1603.255374568
Atomization free energy at 298.15 K (kcal/mol): -1475.2742865091