Molecule SMILES: CCC1(C)COC(=N)C1
Rotational constants A, B, C (GHz): 3.50541, 1.03037, 0.98836
Dipole moment mu (Debye): 3.3243
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1329.2357
Zero-point vibrational energy (Hartree): 0.194334
Internal energy at 0 K (Hartree): -404.383685
Internal energy at 298.15 K (Hartree): -404.374247
Enthalpy at 298.15 K (Hartree): -404.373303
Free energy at 298.15 K (Hartree): -404.417754
Heat capacity at 298.15 K (cal/mol K): 35.936
Atomization energy at 0 K (kcal/mol): -2073.4729686281
Atomization energy at 298.15 K (kcal/mol): -2087.1030916171
Atomization enthalpy at 298.15 K (kcal/mol): -2099.55098765
Atomization free energy at 298.15 K (kcal/mol): -1925.2321249951