Molecule SMILES: CC1(C)OC(=N)C11CC1
Rotational constants A, B, C (GHz): 2.08844, 1.68365, 1.28873
Dipole moment mu (Debye): 2.959
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1106.1844
Zero-point vibrational energy (Hartree): 0.169305
Internal energy at 0 K (Hartree): -403.152283
Internal energy at 298.15 K (Hartree): -403.14311
Enthalpy at 298.15 K (Hartree): -403.142166
Free energy at 298.15 K (Hartree): -403.185688
Heat capacity at 298.15 K (cal/mol K): 35.148
Atomization energy at 0 K (kcal/mol): -1928.6087509241
Atomization energy at 298.15 K (kcal/mol): -1940.62805831
Atomization enthalpy at 298.15 K (kcal/mol): -1951.889962333
Atomization free energy at 298.15 K (kcal/mol): -1793.3222030871