Molecule SMILES: CCc1nc(c(o1)N)O
Rotational constants A, B, C (GHz): 3.11841, 1.13605, 0.88531
Dipole moment mu (Debye): 1.9756
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1315.9692
Zero-point vibrational energy (Hartree): 0.135902
Internal energy at 0 K (Hartree): -455.1834
Internal energy at 298.15 K (Hartree): -455.17426
Enthalpy at 298.15 K (Hartree): -455.173316
Free energy at 298.15 K (Hartree): -455.217798
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1663.1975442841
Atomization energy at 298.15 K (kcal/mol): -1672.570646217
Atomization enthalpy at 298.15 K (kcal/mol): -1682.053562225
Atomization free energy at 298.15 K (kcal/mol): -1548.026424951