Molecule SMILES: CC1(O)C2NC2CC1O
Rotational constants A, B, C (GHz): 2.15986, 1.73663, 1.547
Dipole moment mu (Debye): 1.9497
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1004.5425
Zero-point vibrational energy (Hartree): 0.171588
Internal energy at 0 K (Hartree): -440.274768
Internal energy at 298.15 K (Hartree): -440.266318
Enthalpy at 298.15 K (Hartree): -440.265374
Free energy at 298.15 K (Hartree): -440.306968
Heat capacity at 298.15 K (cal/mol K): 34.21
Atomization energy at 0 K (kcal/mol): -1868.793338026
Atomization energy at 298.15 K (kcal/mol): -1881.2657069101
Atomization enthalpy at 298.15 K (kcal/mol): -1892.527610933
Atomization free energy at 298.15 K (kcal/mol): -1732.494618172