Molecule SMILES: OC1C2C3CC1(O)CN23
Rotational constants A, B, C (GHz): 2.47751, 2.03277, 1.57353
Dipole moment mu (Debye): 2.2174
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 902.1332
Zero-point vibrational energy (Hartree): 0.149826
Internal energy at 0 K (Hartree): -439.069093
Internal energy at 298.15 K (Hartree): -439.061881
Enthalpy at 298.15 K (Hartree): -439.060937
Free energy at 298.15 K (Hartree): -439.100122
Heat capacity at 298.15 K (cal/mol K): 29.884
Atomization energy at 0 K (kcal/mol): -1740.0730443651
Atomization energy at 298.15 K (kcal/mol): -1751.5451639031
Atomization enthalpy at 298.15 K (kcal/mol): -1761.6210759161
Atomization free energy at 298.15 K (kcal/mol): -1616.410473244