Molecule SMILES: CN=C1C=CC=CCO1
Rotational constants A, B, C (GHz): 3.49275, 1.26056, 0.97389
Dipole moment mu (Debye): 2.5952
Isotropic polarizability alpha (Bohr^3): 88.76
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1218.4641
Zero-point vibrational energy (Hartree): 0.148645
Internal energy at 0 K (Hartree): -401.96105
Internal energy at 298.15 K (Hartree): -401.952782
Enthalpy at 298.15 K (Hartree): -401.951838
Free energy at 298.15 K (Hartree): -401.994145
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1808.950942241
Atomization energy at 298.15 K (kcal/mol): -1819.761039784
Atomization enthalpy at 298.15 K (kcal/mol): -1829.836951797
Atomization free energy at 298.15 K (kcal/mol): -1686.840828386