Molecule SMILES: CC1(C)CC2OC(=N)C12
Rotational constants A, B, C (GHz): 2.75026, 1.47465, 1.22085
Dipole moment mu (Debye): 2.6996
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1106.1002
Zero-point vibrational energy (Hartree): 0.170533
Internal energy at 0 K (Hartree): -403.142957
Internal energy at 298.15 K (Hartree): -403.134411
Enthalpy at 298.15 K (Hartree): -403.133467
Free energy at 298.15 K (Hartree): -403.175826
Heat capacity at 298.15 K (cal/mol K): 33.388
Atomization energy at 0 K (kcal/mol): -1922.7566019901
Atomization energy at 298.15 K (kcal/mol): -1935.1693575191
Atomization enthalpy at 298.15 K (kcal/mol): -1946.431261542
Atomization free energy at 298.15 K (kcal/mol): -1787.133709329