Molecule SMILES: CCC1C2OC(=N)C12O
Rotational constants A, B, C (GHz): 2.61338, 1.26234, 1.0729
Dipole moment mu (Debye): 1.8684
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1207.2316
Zero-point vibrational energy (Hartree): 0.146105
Internal energy at 0 K (Hartree): -439.051817
Internal energy at 298.15 K (Hartree): -439.042889
Enthalpy at 298.15 K (Hartree): -439.041945
Free energy at 298.15 K (Hartree): -439.085691
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1729.2321988811
Atomization energy at 298.15 K (kcal/mol): -1739.627512975
Atomization enthalpy at 298.15 K (kcal/mol): -1749.703424988
Atomization free energy at 298.15 K (kcal/mol): -1607.354890865