Molecule SMILES: CCC1(C)C2OC(=N)C12
Rotational constants A, B, C (GHz): 2.70405, 1.30622, 1.10767
Dipole moment mu (Debye): 2.8372
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1199.2922
Zero-point vibrational energy (Hartree): 0.169726
Internal energy at 0 K (Hartree): -403.127892
Internal energy at 298.15 K (Hartree): -403.118818
Enthalpy at 298.15 K (Hartree): -403.117874
Free energy at 298.15 K (Hartree): -403.161738
Heat capacity at 298.15 K (cal/mol K): 34.425
Atomization energy at 0 K (kcal/mol): -1913.303178905
Atomization energy at 298.15 K (kcal/mol): -1925.384609682
Atomization enthalpy at 298.15 K (kcal/mol): -1936.646513705
Atomization free energy at 298.15 K (kcal/mol): -1778.2933625371