Molecule SMILES: Cc1cn(c(c1O)O)C
Rotational constants A, B, C (GHz): 2.43283, 1.52941, 0.95249
Dipole moment mu (Debye): 1.1991
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1220.805
Zero-point vibrational energy (Hartree): 0.145837
Internal energy at 0 K (Hartree): -439.113267
Internal energy at 298.15 K (Hartree): -439.103182
Enthalpy at 298.15 K (Hartree): -439.102238
Free energy at 298.15 K (Hartree): -439.148129
Heat capacity at 298.15 K (cal/mol K): 35.889
Atomization energy at 0 K (kcal/mol): -1767.7926269311
Atomization energy at 298.15 K (kcal/mol): -1777.4619131121
Atomization enthalpy at 298.15 K (kcal/mol): -1787.537825125
Atomization free energy at 298.15 K (kcal/mol): -1646.535297807