Molecule SMILES: CC1=CC(=O)C(O)CN1
Rotational constants A, B, C (GHz): 3.0837, 1.29971, 0.94527
Dipole moment mu (Debye): 5.559
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1220.2962
Zero-point vibrational energy (Hartree): 0.148501
Internal energy at 0 K (Hartree): -439.133092
Internal energy at 298.15 K (Hartree): -439.124552
Enthalpy at 298.15 K (Hartree): -439.123607
Free energy at 298.15 K (Hartree): -439.166127
Heat capacity at 298.15 K (cal/mol K): 32.496
Atomization energy at 0 K (kcal/mol): -1780.232992856
Atomization energy at 298.15 K (kcal/mol): -1790.871780442
Atomization enthalpy at 298.15 K (kcal/mol): -1800.947064946
Atomization free energy at 298.15 K (kcal/mol): -1657.829204789