Molecule SMILES: CN1C2C3OCC1C23C
Rotational constants A, B, C (GHz): 2.69823, 1.71333, 1.46928
Dipole moment mu (Debye): 1.0708
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1007.1861
Zero-point vibrational energy (Hartree): 0.171541
Internal energy at 0 K (Hartree): -403.099835
Internal energy at 298.15 K (Hartree): -403.09184
Enthalpy at 298.15 K (Hartree): -403.090896
Free energy at 298.15 K (Hartree): -403.131803
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1895.697158892
Atomization energy at 298.15 K (kcal/mol): -1908.45567188
Atomization enthalpy at 298.15 K (kcal/mol): -1919.717575903
Atomization free energy at 298.15 K (kcal/mol): -1759.508880622