Molecule SMILES: CN1C2C3CC2(O3)C1=O
Rotational constants A, B, C (GHz): 3.16415, 1.52094, 1.23705
Dipole moment mu (Debye): 3.7853
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1017.1616
Zero-point vibrational energy (Hartree): 0.122897
Internal energy at 0 K (Hartree): -437.744444
Internal energy at 298.15 K (Hartree): -437.736735
Enthalpy at 298.15 K (Hartree): -437.735791
Free energy at 298.15 K (Hartree): -437.77677
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1536.695494938
Atomization energy at 298.15 K (kcal/mol): -1546.0786370151
Atomization enthalpy at 298.15 K (kcal/mol): -1554.968557018
Atomization free energy at 298.15 K (kcal/mol): -1427.217764762