Molecule SMILES: Cc1[nH]nc(n1)CCO
Rotational constants A, B, C (GHz): 4.57538, 0.80197, 0.71921
Dipole moment mu (Debye): 3.7873
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1569.3213
Zero-point vibrational energy (Hartree): 0.148392
Internal energy at 0 K (Hartree): -435.301537
Internal energy at 298.15 K (Hartree): -435.292092
Enthalpy at 298.15 K (Hartree): -435.291148
Free energy at 298.15 K (Hartree): -435.338219
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1725.058636522
Atomization energy at 298.15 K (kcal/mol): -1735.1289009541
Atomization enthalpy at 298.15 K (kcal/mol): -1745.204812967
Atomization free energy at 298.15 K (kcal/mol): -1604.583183612