Molecule SMILES: CC12OCC3(O)C1NC23
Rotational constants A, B, C (GHz): 2.91252, 1.86241, 1.32951
Dipole moment mu (Debye): 2.1003
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 966.2808
Zero-point vibrational energy (Hartree): 0.148112
Internal energy at 0 K (Hartree): -439.018711
Internal energy at 298.15 K (Hartree): -439.01117
Enthalpy at 298.15 K (Hartree): -439.010225
Free energy at 298.15 K (Hartree): -439.050032
Heat capacity at 298.15 K (cal/mol K): 30.702
Atomization energy at 0 K (kcal/mol): -1708.4578859271
Atomization energy at 298.15 K (kcal/mol): -1719.723555004
Atomization enthalpy at 298.15 K (kcal/mol): -1729.798839508
Atomization free energy at 298.15 K (kcal/mol): -1584.9785474341