Molecule SMILES: CC1OCCC2C1N2C
Rotational constants A, B, C (GHz): 2.30482, 1.60141, 1.31305
Dipole moment mu (Debye): 1.1536
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1112.4352
Zero-point vibrational energy (Hartree): 0.195576
Internal energy at 0 K (Hartree): -404.323894
Internal energy at 298.15 K (Hartree): -404.315202
Enthalpy at 298.15 K (Hartree): -404.314258
Free energy at 298.15 K (Hartree): -404.356722
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -2035.9535780091
Atomization energy at 298.15 K (kcal/mol): -2050.051822712
Atomization enthalpy at 298.15 K (kcal/mol): -2062.499718745
Atomization free energy at 298.15 K (kcal/mol): -1886.933995707