Molecule SMILES: CC1N2CC2C1(O)CO
Rotational constants A, B, C (GHz): 2.59111, 1.40012, 1.22612
Dipole moment mu (Debye): 2.6166
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1119.2042
Zero-point vibrational energy (Hartree): 0.169781
Internal energy at 0 K (Hartree): -440.233182
Internal energy at 298.15 K (Hartree): -440.22393
Enthalpy at 298.15 K (Hartree): -440.222986
Free energy at 298.15 K (Hartree): -440.266738
Heat capacity at 298.15 K (cal/mol K): 35.332
Atomization energy at 0 K (kcal/mol): -1842.697748752
Atomization energy at 298.15 K (kcal/mol): -1854.6668554181
Atomization enthalpy at 298.15 K (kcal/mol): -1865.928759441
Atomization free energy at 298.15 K (kcal/mol): -1707.249931102