Molecule SMILES: CCc1cn[nH]c1O
Rotational constants A, B, C (GHz): 3.22418, 1.77644, 1.24711
Dipole moment mu (Debye): 2.7935
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 971.743
Zero-point vibrational energy (Hartree): 0.131515
Internal energy at 0 K (Hartree): -379.944698
Internal energy at 298.15 K (Hartree): -379.936662
Enthalpy at 298.15 K (Hartree): -379.935717
Free energy at 298.15 K (Hartree): -379.977825
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1553.9337946771
Atomization energy at 298.15 K (kcal/mol): -1563.1111138021
Atomization enthalpy at 298.15 K (kcal/mol): -1572.001033805
Atomization free energy at 298.15 K (kcal/mol): -1447.348253482