Molecule SMILES: O=C1CN2CC3C(O1)C23
Rotational constants A, B, C (GHz): 3.4465, 1.68859, 1.41115
Dipole moment mu (Debye): 3.7909
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 914.0102
Zero-point vibrational energy (Hartree): 0.126711
Internal energy at 0 K (Hartree): -437.868571
Internal energy at 298.15 K (Hartree): -437.8621
Enthalpy at 298.15 K (Hartree): -437.861156
Free energy at 298.15 K (Hartree): -437.899446
Heat capacity at 298.15 K (cal/mol K): 26.082
Atomization energy at 0 K (kcal/mol): -1614.586304581
Atomization energy at 298.15 K (kcal/mol): -1624.7463028001
Atomization enthalpy at 298.15 K (kcal/mol): -1633.636222803
Atomization free energy at 298.15 K (kcal/mol): -1504.1980588461