Molecule SMILES: CCC1C2C(O)C(=N)N12
Rotational constants A, B, C (GHz): 2.30652, 1.38693, 1.26898
Dipole moment mu (Debye): 3.0199
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1130.1455
Zero-point vibrational energy (Hartree): 0.159022
Internal energy at 0 K (Hartree): -419.15992
Internal energy at 298.15 K (Hartree): -419.151007
Enthalpy at 298.15 K (Hartree): -419.150062
Free energy at 298.15 K (Hartree): -419.193601
Heat capacity at 298.15 K (cal/mol K): 33.466
Atomization energy at 0 K (kcal/mol): -1784.7968658131
Atomization energy at 298.15 K (kcal/mol): -1796.0901452861
Atomization enthalpy at 298.15 K (kcal/mol): -1806.758425795
Atomization free energy at 298.15 K (kcal/mol): -1656.0608844271