Molecule SMILES: OC1C2C3CCCN2C13
Rotational constants A, B, C (GHz): 3.79637, 1.38564, 1.18799
Dipole moment mu (Debye): 1.1046
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1083.3318
Zero-point vibrational energy (Hartree): 0.1736
Internal energy at 0 K (Hartree): -403.082642
Internal energy at 298.15 K (Hartree): -403.075357
Enthalpy at 298.15 K (Hartree): -403.074413
Free energy at 298.15 K (Hartree): -403.113893
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1884.9083966551
Atomization energy at 298.15 K (kcal/mol): -1898.1124410331
Atomization enthalpy at 298.15 K (kcal/mol): -1909.374345056
Atomization free energy at 298.15 K (kcal/mol): -1748.270194432