Molecule SMILES: CC1COC(=N)C(C)C1
Rotational constants A, B, C (GHz): 2.65628, 1.2992, 0.92443
Dipole moment mu (Debye): 3.0769
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1321.3623
Zero-point vibrational energy (Hartree): 0.195118
Internal energy at 0 K (Hartree): -404.382829
Internal energy at 298.15 K (Hartree): -404.373568
Enthalpy at 298.15 K (Hartree): -404.372624
Free energy at 298.15 K (Hartree): -404.41669
Heat capacity at 298.15 K (cal/mol K): 35.341
Atomization energy at 0 K (kcal/mol): -2072.9358209241
Atomization energy at 298.15 K (kcal/mol): -2086.677013006
Atomization enthalpy at 298.15 K (kcal/mol): -2099.124909039
Atomization free energy at 298.15 K (kcal/mol): -1924.564455419