Molecule SMILES: CC1(C)COC(=N)CN1
Rotational constants A, B, C (GHz): 3.17409, 1.22231, 1.11433
Dipole moment mu (Debye): 3.0535
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1197.7711
Zero-point vibrational energy (Hartree): 0.183535
Internal energy at 0 K (Hartree): -420.419588
Internal energy at 298.15 K (Hartree): -420.41056
Enthalpy at 298.15 K (Hartree): -420.409616
Free energy at 298.15 K (Hartree): -420.45291
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -1947.398252911
Atomization energy at 298.15 K (kcal/mol): -1960.396474337
Atomization enthalpy at 298.15 K (kcal/mol): -1972.2513743651
Atomization free energy at 298.15 K (kcal/mol): -1805.066034022