Molecule SMILES: CC1NC1C(C)(O)CO
Rotational constants A, B, C (GHz): 3.01647, 1.01037, 0.94362
Dipole moment mu (Debye): 3.0047
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1367.2376
Zero-point vibrational energy (Hartree): 0.192432
Internal energy at 0 K (Hartree): -441.45446
Internal energy at 298.15 K (Hartree): -441.444023
Enthalpy at 298.15 K (Hartree): -441.443079
Free energy at 298.15 K (Hartree): -441.489577
Heat capacity at 298.15 K (cal/mol K): 39.313
Atomization energy at 0 K (kcal/mol): -1981.20906534
Atomization energy at 298.15 K (kcal/mol): -1994.2116793291
Atomization enthalpy at 298.15 K (kcal/mol): -2006.659575362
Atomization free energy at 298.15 K (kcal/mol): -1833.369827467