Molecule SMILES: CC12CCNC1C(=N)O2
Rotational constants A, B, C (GHz): 2.23887, 1.85716, 1.31717
Dipole moment mu (Debye): 3.8705
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1037.0441
Zero-point vibrational energy (Hartree): 0.16117
Internal energy at 0 K (Hartree): -419.21756
Internal energy at 298.15 K (Hartree): -419.209635
Enthalpy at 298.15 K (Hartree): -419.208691
Free energy at 298.15 K (Hartree): -419.249749
Heat capacity at 298.15 K (cal/mol K): 31.331
Atomization energy at 0 K (kcal/mol): -1820.966484573
Atomization energy at 298.15 K (kcal/mol): -1832.8797429381
Atomization enthalpy at 298.15 K (kcal/mol): -1843.548650956
Atomization free energy at 298.15 K (kcal/mol): -1691.2942597591