Molecule SMILES: CC1=C(CNC1=O)CO
Rotational constants A, B, C (GHz): 2.82149, 1.28808, 0.90199
Dipole moment mu (Debye): 5.4588
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1253.5101
Zero-point vibrational energy (Hartree): 0.146684
Internal energy at 0 K (Hartree): -439.135349
Internal energy at 298.15 K (Hartree): -439.125529
Enthalpy at 298.15 K (Hartree): -439.124585
Free energy at 298.15 K (Hartree): -439.171727
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -1781.6492806691
Atomization energy at 298.15 K (kcal/mol): -1791.484856735
Atomization enthalpy at 298.15 K (kcal/mol): -1801.5607687481
Atomization free energy at 298.15 K (kcal/mol): -1661.343255189