Molecule SMILES: CCc1c(oc(n1)O)N
Rotational constants A, B, C (GHz): 2.41794, 1.33888, 0.91159
Dipole moment mu (Debye): 3.6493
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1271.2241
Zero-point vibrational energy (Hartree): 0.135967
Internal energy at 0 K (Hartree): -455.18509
Internal energy at 298.15 K (Hartree): -455.176064
Enthalpy at 298.15 K (Hartree): -455.17512
Free energy at 298.15 K (Hartree): -455.218988
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1664.2580344941
Atomization energy at 298.15 K (kcal/mol): -1673.702672453
Atomization enthalpy at 298.15 K (kcal/mol): -1683.185588461
Atomization free energy at 298.15 K (kcal/mol): -1548.7731606611