Molecule SMILES: CCOC1CCC2NC12
Rotational constants A, B, C (GHz): 3.94135, 0.93672, 0.83374
Dipole moment mu (Debye): 1.7335
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1473.1822
Zero-point vibrational energy (Hartree): 0.19532
Internal energy at 0 K (Hartree): -404.33106
Internal energy at 298.15 K (Hartree): -404.322088
Enthalpy at 298.15 K (Hartree): -404.321144
Free energy at 298.15 K (Hartree): -404.365379
Heat capacity at 298.15 K (cal/mol K): 33.895
Atomization energy at 0 K (kcal/mol): -2040.450307503
Atomization energy at 298.15 K (kcal/mol): -2054.372849686
Atomization enthalpy at 298.15 K (kcal/mol): -2066.820745719
Atomization free energy at 298.15 K (kcal/mol): -1892.36634112