Molecule SMILES: CCC1N2CC1(C2)OC
Rotational constants A, B, C (GHz): 2.40047, 1.33027, 1.01811
Dipole moment mu (Debye): 1.7555
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1282.5891
Zero-point vibrational energy (Hartree): 0.193823
Internal energy at 0 K (Hartree): -404.265604
Internal energy at 298.15 K (Hartree): -404.256224
Enthalpy at 298.15 K (Hartree): -404.255279
Free energy at 298.15 K (Hartree): -404.300205
Heat capacity at 298.15 K (cal/mol K): 34.989
Atomization energy at 0 K (kcal/mol): -1999.376078399
Atomization energy at 298.15 K (kcal/mol): -2013.04259691
Atomization enthalpy at 298.15 K (kcal/mol): -2025.489865434
Atomization free energy at 298.15 K (kcal/mol): -1851.469069554