Molecule SMILES: C1NC11C2CC1O2
Rotational constants A, B, C (GHz): 5.91977, 2.56829, 2.27334
Dipole moment mu (Debye): 2.6564
Isotropic polarizability alpha (Bohr^3): 57.9
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 615.0009
Zero-point vibrational energy (Hartree): 0.114122
Internal energy at 0 K (Hartree): -324.461004
Internal energy at 298.15 K (Hartree): -324.455481
Enthalpy at 298.15 K (Hartree): -324.454537
Free energy at 298.15 K (Hartree): -324.490018
Heat capacity at 298.15 K (cal/mol K): 21.923
Atomization energy at 0 K (kcal/mol): -1303.206298637
Atomization energy at 298.15 K (kcal/mol): -1312.183442391
Atomization enthalpy at 298.15 K (kcal/mol): -1319.888625402
Atomization free energy at 298.15 K (kcal/mol): -1210.160519135