Molecule SMILES: CN1C2COC3CC2C13
Rotational constants A, B, C (GHz): 2.98798, 1.74466, 1.51743
Dipole moment mu (Debye): 2.1882
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 966.9045
Zero-point vibrational energy (Hartree): 0.17334
Internal energy at 0 K (Hartree): -403.091481
Internal energy at 298.15 K (Hartree): -403.084457
Enthalpy at 298.15 K (Hartree): -403.083512
Free energy at 298.15 K (Hartree): -403.122421
Heat capacity at 298.15 K (cal/mol K): 29.387
Atomization energy at 0 K (kcal/mol): -1890.454948706
Atomization energy at 298.15 K (kcal/mol): -1903.822772933
Atomization enthalpy at 298.15 K (kcal/mol): -1915.084049447
Atomization free energy at 298.15 K (kcal/mol): -1753.621591184