Molecule SMILES: CN1CC2(O)C(O)CC12
Rotational constants A, B, C (GHz): 2.23857, 1.5476, 1.31339
Dipole moment mu (Debye): 1.0208
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1095.0381
Zero-point vibrational energy (Hartree): 0.169998
Internal energy at 0 K (Hartree): -440.234333
Internal energy at 298.15 K (Hartree): -440.225462
Enthalpy at 298.15 K (Hartree): -440.224518
Free energy at 298.15 K (Hartree): -440.267372
Heat capacity at 298.15 K (cal/mol K): 34.505
Atomization energy at 0 K (kcal/mol): -1843.420011611
Atomization energy at 298.15 K (kcal/mol): -1855.628199206
Atomization enthalpy at 298.15 K (kcal/mol): -1866.890103229
Atomization free energy at 298.15 K (kcal/mol): -1707.647771808