Molecule SMILES: OC1CN2CC(O)C12
Rotational constants A, B, C (GHz): 2.80693, 2.46528, 1.64367
Dipole moment mu (Debye): 2.0549
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 814.3735
Zero-point vibrational energy (Hartree): 0.143576
Internal energy at 0 K (Hartree): -400.938995
Internal energy at 298.15 K (Hartree): -400.931975
Enthalpy at 298.15 K (Hartree): -400.93103
Free energy at 298.15 K (Hartree): -400.970195
Heat capacity at 298.15 K (cal/mol K): 27.648
Atomization energy at 0 K (kcal/mol): -1562.283429431
Atomization energy at 298.15 K (kcal/mol): -1572.9868504441
Atomization enthalpy at 298.15 K (kcal/mol): -1582.469766452
Atomization free energy at 298.15 K (kcal/mol): -1447.855280754