Molecule SMILES: CC1(C)CCOC(=N)C1
Rotational constants A, B, C (GHz): 2.5029, 1.38073, 1.13389
Dipole moment mu (Debye): 3.2035
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1196.9718
Zero-point vibrational energy (Hartree): 0.194861
Internal energy at 0 K (Hartree): -404.381324
Internal energy at 298.15 K (Hartree): -404.3722
Enthalpy at 298.15 K (Hartree): -404.371255
Free energy at 298.15 K (Hartree): -404.414702
Heat capacity at 298.15 K (cal/mol K): 35.6
Atomization energy at 0 K (kcal/mol): -2071.9914198791
Atomization energy at 298.15 K (kcal/mol): -2085.8185806941
Atomization enthalpy at 298.15 K (kcal/mol): -2098.265849218
Atomization free energy at 298.15 K (kcal/mol): -1923.316967527