Molecule SMILES: CCC1OCC2C1N2C
Rotational constants A, B, C (GHz): 3.27483, 1.13315, 1.09025
Dipole moment mu (Debye): 0.7499
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1264.479
Zero-point vibrational energy (Hartree): 0.194514
Internal energy at 0 K (Hartree): -404.326808
Internal energy at 298.15 K (Hartree): -404.317705
Enthalpy at 298.15 K (Hartree): -404.316761
Free energy at 298.15 K (Hartree): -404.360555
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -2037.7821392351
Atomization energy at 298.15 K (kcal/mol): -2051.622477739
Atomization enthalpy at 298.15 K (kcal/mol): -2064.070373772
Atomization free energy at 298.15 K (kcal/mol): -1889.339237704