Molecule SMILES: CC(C)c1c([nH]nn1)O
Rotational constants A, B, C (GHz): 2.57394, 1.28162, 1.05134
Dipole moment mu (Debye): 4.0673
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1210.0801
Zero-point vibrational energy (Hartree): 0.147392
Internal energy at 0 K (Hartree): -435.271489
Internal energy at 298.15 K (Hartree): -435.262346
Enthalpy at 298.15 K (Hartree): -435.261402
Free energy at 298.15 K (Hartree): -435.305797
Heat capacity at 298.15 K (cal/mol K): 33.466
Atomization energy at 0 K (kcal/mol): -1706.20324609
Atomization energy at 298.15 K (kcal/mol): -1716.46301824
Atomization enthalpy at 298.15 K (kcal/mol): -1726.538930253
Atomization free energy at 298.15 K (kcal/mol): -1584.238086814