Molecule SMILES: CCCOc1cn[nH]n1
Rotational constants A, B, C (GHz): 6.56223, 0.72141, 0.65793
Dipole moment mu (Debye): 1.4998
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1686.4187
Zero-point vibrational energy (Hartree): 0.148852
Internal energy at 0 K (Hartree): -435.268978
Internal energy at 298.15 K (Hartree): -435.260119
Enthalpy at 298.15 K (Hartree): -435.259175
Free energy at 298.15 K (Hartree): -435.30365
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1704.627570991
Atomization energy at 298.15 K (kcal/mol): -1715.065555697
Atomization enthalpy at 298.15 K (kcal/mol): -1725.1414677101
Atomization free energy at 298.15 K (kcal/mol): -1582.890824991