Molecule SMILES: OC1C2N3CC2(C3)C1=O
Rotational constants A, B, C (GHz): 2.79025, 1.66754, 1.28861
Dipole moment mu (Debye): 0.5818
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 980.017
Zero-point vibrational energy (Hartree): 0.123784
Internal energy at 0 K (Hartree): -437.727063
Internal energy at 298.15 K (Hartree): -437.719569
Enthalpy at 298.15 K (Hartree): -437.718624
Free energy at 298.15 K (Hartree): -437.759141
Heat capacity at 298.15 K (cal/mol K): 28.912
Atomization energy at 0 K (kcal/mol): -1525.788761009
Atomization energy at 298.15 K (kcal/mol): -1535.306817521
Atomization enthalpy at 298.15 K (kcal/mol): -1544.196110015
Atomization free energy at 298.15 K (kcal/mol): -1416.155408601