Molecule SMILES: CNc1c(cco1)O
Rotational constants A, B, C (GHz): 3.22631, 1.93526, 1.26131
Dipole moment mu (Debye): 0.8655
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.1758
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 936.4016
Zero-point vibrational energy (Hartree): 0.118832
Internal energy at 0 K (Hartree): -399.806595
Internal energy at 298.15 K (Hartree): -399.798592
Enthalpy at 298.15 K (Hartree): -399.797648
Free energy at 298.15 K (Hartree): -399.839366
Heat capacity at 298.15 K (cal/mol K): 28.708
Atomization energy at 0 K (kcal/mol): -1479.543857745
Atomization energy at 298.15 K (kcal/mol): -1487.853331923
Atomization enthalpy at 298.15 K (kcal/mol): -1496.15088343
Atomization free energy at 298.15 K (kcal/mol): -1379.472487479