Molecule SMILES: CC1(C)OC(=N)C2CC12
Rotational constants A, B, C (GHz): 2.47822, 1.60768, 1.29707
Dipole moment mu (Debye): 3.3901
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1079.4854
Zero-point vibrational energy (Hartree): 0.171057
Internal energy at 0 K (Hartree): -403.173506
Internal energy at 298.15 K (Hartree): -403.165032
Enthalpy at 298.15 K (Hartree): -403.164088
Free energy at 298.15 K (Hartree): -403.206038
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1941.926374431
Atomization energy at 298.15 K (kcal/mol): -1954.384310608
Atomization enthalpy at 298.15 K (kcal/mol): -1965.646214631
Atomization free energy at 298.15 K (kcal/mol): -1806.092011237