Molecule SMILES: CCc1[nH]nc(n1)OC
Rotational constants A, B, C (GHz): 4.85372, 0.91866, 0.80861
Dipole moment mu (Debye): 2.968
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1449.3176
Zero-point vibrational energy (Hartree): 0.148677
Internal energy at 0 K (Hartree): -435.298601
Internal energy at 298.15 K (Hartree): -435.28952
Enthalpy at 298.15 K (Hartree): -435.288576
Free energy at 298.15 K (Hartree): -435.333351
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -1723.2162700981
Atomization energy at 298.15 K (kcal/mol): -1733.514947806
Atomization enthalpy at 298.15 K (kcal/mol): -1743.590859819
Atomization free energy at 298.15 K (kcal/mol): -1601.5284698