Molecule SMILES: CN1C2C3C(O)C2C13
Rotational constants A, B, C (GHz): 6.06223, 1.50518, 1.46803
Dipole moment mu (Debye): 2.2419
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 900.2144
Zero-point vibrational energy (Hartree): 0.141992
Internal energy at 0 K (Hartree): -363.752163
Internal energy at 298.15 K (Hartree): -363.745221
Enthalpy at 298.15 K (Hartree): -363.744276
Free energy at 298.15 K (Hartree): -363.782852
Heat capacity at 298.15 K (cal/mol K): 27.454
Atomization energy at 0 K (kcal/mol): -1581.720520706
Atomization energy at 298.15 K (kcal/mol): -1592.4735149301
Atomization enthalpy at 298.15 K (kcal/mol): -1601.956430938
Atomization free energy at 298.15 K (kcal/mol): -1467.227738602