Molecule SMILES: CC1(O)C2C3N2CC13O
Rotational constants A, B, C (GHz): 2.36774, 1.86889, 1.61646
Dipole moment mu (Debye): 1.3857
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 931.6151
Zero-point vibrational energy (Hartree): 0.146751
Internal energy at 0 K (Hartree): -439.014529
Internal energy at 298.15 K (Hartree): -439.006584
Enthalpy at 298.15 K (Hartree): -439.005639
Free energy at 298.15 K (Hartree): -439.046229
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1705.833643289
Atomization energy at 298.15 K (kcal/mol): -1716.84579873
Atomization enthalpy at 298.15 K (kcal/mol): -1726.921083234
Atomization free energy at 298.15 K (kcal/mol): -1582.592130707