Molecule SMILES: CC1NC1CC(O)CO
Rotational constants A, B, C (GHz): 3.53427, 0.82501, 0.80047
Dipole moment mu (Debye): 4.5508
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1540.7752
Zero-point vibrational energy (Hartree): 0.194303
Internal energy at 0 K (Hartree): -441.459577
Internal energy at 298.15 K (Hartree): -441.44976
Enthalpy at 298.15 K (Hartree): -441.448816
Free energy at 298.15 K (Hartree): -441.494697
Heat capacity at 298.15 K (cal/mol K): 36.924
Atomization energy at 0 K (kcal/mol): -1984.4200288931
Atomization energy at 298.15 K (kcal/mol): -1997.8116984621
Atomization enthalpy at 298.15 K (kcal/mol): -2010.259594495
Atomization free energy at 298.15 K (kcal/mol): -1836.582673547