Molecule SMILES: CC1OC(C)=NC11CC1
Rotational constants A, B, C (GHz): 2.59836, 1.47609, 1.07498
Dipole moment mu (Debye): 1.2464
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1192.0506
Zero-point vibrational energy (Hartree): 0.170347
Internal energy at 0 K (Hartree): -403.171598
Internal energy at 298.15 K (Hartree): -403.162663
Enthalpy at 298.15 K (Hartree): -403.161719
Free energy at 298.15 K (Hartree): -403.205472
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -1940.7290872591
Atomization energy at 298.15 K (kcal/mol): -1952.897741787
Atomization enthalpy at 298.15 K (kcal/mol): -1964.15964581
Atomization free energy at 298.15 K (kcal/mol): -1805.736841143