Molecule SMILES: CC1NC1C(=O)CO
Rotational constants A, B, C (GHz): 4.36448, 1.196, 1.10136
Dipole moment mu (Debye): 4.0655
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1118.3169
Zero-point vibrational energy (Hartree): 0.140815
Internal energy at 0 K (Hartree): -400.986182
Internal energy at 298.15 K (Hartree): -400.977665
Enthalpy at 298.15 K (Hartree): -400.976721
Free energy at 298.15 K (Hartree): -401.019562
Heat capacity at 298.15 K (cal/mol K): 30.698
Atomization energy at 0 K (kcal/mol): -1591.893696614
Atomization energy at 298.15 K (kcal/mol): -1601.657736654
Atomization enthalpy at 298.15 K (kcal/mol): -1611.141280171
Atomization free energy at 298.15 K (kcal/mol): -1478.833517557