Molecule SMILES: C1CC23CCC12OC=N3
Rotational constants A, B, C (GHz): 2.41646, 2.01432, 1.88955
Dipole moment mu (Debye): 1.5389
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 877.0966
Zero-point vibrational energy (Hartree): 0.149739
Internal energy at 0 K (Hartree): -401.926921
Internal energy at 298.15 K (Hartree): -401.920077
Enthalpy at 298.15 K (Hartree): -401.919133
Free energy at 298.15 K (Hartree): -401.957911
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1787.5346875801
Atomization energy at 298.15 K (kcal/mol): -1799.2383579391
Atomization enthalpy at 298.15 K (kcal/mol): -1809.314269952
Atomization free energy at 298.15 K (kcal/mol): -1664.1036672801