Molecule SMILES: CC12CCCC1OC2=N
Rotational constants A, B, C (GHz): 2.32939, 1.66799, 1.43615
Dipole moment mu (Debye): 2.6589
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1041.208
Zero-point vibrational energy (Hartree): 0.172676
Internal energy at 0 K (Hartree): -403.179282
Internal energy at 298.15 K (Hartree): -403.171199
Enthalpy at 298.15 K (Hartree): -403.170255
Free energy at 298.15 K (Hartree): -403.211567
Heat capacity at 298.15 K (cal/mol K): 31.86
Atomization energy at 0 K (kcal/mol): -1945.5508664151
Atomization energy at 298.15 K (kcal/mol): -1958.2541586111
Atomization enthalpy at 298.15 K (kcal/mol): -1969.516062634
Atomization free energy at 298.15 K (kcal/mol): -1809.5615084981