Molecule SMILES: CN1C2CCC3OC2C13
Rotational constants A, B, C (GHz): 2.95619, 1.73608, 1.52049
Dipole moment mu (Debye): 1.2552
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 968.1066
Zero-point vibrational energy (Hartree): 0.173583
Internal energy at 0 K (Hartree): -403.101981
Internal energy at 298.15 K (Hartree): -403.094937
Enthalpy at 298.15 K (Hartree): -403.093993
Free energy at 298.15 K (Hartree): -403.132977
Heat capacity at 298.15 K (cal/mol K): 29.368
Atomization energy at 0 K (kcal/mol): -1897.0437932061
Atomization energy at 298.15 K (kcal/mol): -1910.3990672531
Atomization enthalpy at 298.15 K (kcal/mol): -1921.660971276
Atomization free energy at 298.15 K (kcal/mol): -1760.245576188