Molecule SMILES: CCC1C2OC2C2CN12
Rotational constants A, B, C (GHz): 2.9828, 1.48454, 1.19826
Dipole moment mu (Debye): 0.9872
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1101.0182
Zero-point vibrational energy (Hartree): 0.171896
Internal energy at 0 K (Hartree): -403.108111
Internal energy at 298.15 K (Hartree): -403.100191
Enthalpy at 298.15 K (Hartree): -403.099247
Free energy at 298.15 K (Hartree): -403.140575
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -1900.8904233761
Atomization energy at 298.15 K (kcal/mol): -1913.695999539
Atomization enthalpy at 298.15 K (kcal/mol): -1924.957903562
Atomization free energy at 298.15 K (kcal/mol): -1765.01338957